Ca6Nd6Mn11CrO36

High-Entropy Materials HEA

MP-ID: mp-532691 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Ca6Nd6Mn11CrO36

MP-ID

mp-532691

Elements

Sites

Density

5.5012

g/cm³

Volume

705.79

Å³

Cell a

5.4600

Cell b

5.5230

Cell c

23.4055

α Angle

90.33

β Angle

89.90

γ Angle

90.11

Space Group

Point Group

Crystal System

Triclinic

Bravais Lattice

Triclinic P

Stability

Packing Fraction

0.5240

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
3.78	23.4051	90.0	(0,0,1)
7.55	11.7025	76.6	(0,0,2)
15.14	5.8513	28.2	(0,0,4)
16.51	5.3682	3.9	(0,1,1)
16.67	5.3193	2.2	(1,0,1)
16.68	5.3152	2.1	(1,0,-1)
17.72	5.0059	3.6	(0,1,-2)
17.80	4.9834	6.6	(0,1,2)
17.92	4.9513	5.2	(1,0,2)
17.94	4.9446	5.2	(1,0,-2)
18.96	4.6810	6.9	(0,0,5)
19.64	4.5202	5.4	(0,1,-3)
19.75	4.4953	5.4	(0,1,3)
19.83	4.4770	6.2	(1,0,3)
19.86	4.4696	6.0	(1,0,-3)
22.07	4.0281	4.3	(0,1,-4)
22.20	4.0047	2.3	(0,1,4)
22.25	3.9955	3.4	(1,0,4)
22.29	3.9885	3.4	(1,0,-4)
22.80	3.9009	7.2	(0,0,6)
22.88	3.8865	5.4	(1,-1,0)
22.93	3.8791	5.6	(1,1,0)
23.22	3.8307	5.9	(1,-1,-1)
23.25	3.8252	5.7	(1,1,1)

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Energy Properties

Formation Energy/atom

-2.74262

eV/atom

Energy/atom

-8.22936

eV/atom

Energy above Hull

0.0247

eV/atom

Uncorrected Energy

-7.4780

eV/atom

Volume/atom

11.76

Å³

c/a Ratio

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

41.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.058090

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1463

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.5301

J/mol·K

Ω Parameter

12.7572

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

52.833%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0532

smaller = more stable mixing

VEC

4.283

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.440

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7122

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaegdol

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-532691

Reference Citation

The crystal structure and related material properties of Ca6Nd6Mn11CrO36 were obtained from the Materials Project database (MP-ID: mp-532691, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

BibTeX

@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

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Raw CIF Data

# generated using pymatgen
data_Ca6Nd6Mn11CrO36
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.45999468
_cell_length_b   5.52294885
_cell_length_c   23.40551645
_cell_angle_alpha   90.33455473
_cell_angle_beta   89.89874621
_cell_angle_gamma   90.11027829
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca6Nd6Mn11CrO36
_chemical_formula_sum   'Ca6 Nd6 Mn11 Cr1 O36'
_cell_volume   705.78527293
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ca  Ca0  1  0.00944900  0.96050800  0.41049800  1.0
  Ca  Ca1  1  0.49113300  0.45473200  0.08285600  1.0
  Ca  Ca2  1  0.49057100  0.45902200  0.41157200  1.0
  Ca  Ca3  1  0.50964900  0.53860100  0.92306000  1.0
  Ca  Ca4  1  0.99110600  0.04514300  0.25065900  1.0
  Ca  Ca5  1  0.99073300  0.04147300  0.92172500  1.0
  Nd  Nd6  1  0.00657000  0.95859600  0.08434400  1.0
  Nd  Nd7  1  0.00980700  0.96041200  0.75432100  1.0
  Nd  Nd8  1  0.49479800  0.46090300  0.75443000  1.0
  Nd  Nd9  1  0.50530800  0.53908800  0.57885700  1.0
  Nd  Nd10  1  0.50655200  0.54127800  0.24928500  1.0
  Nd  Nd11  1  0.99065800  0.03985100  0.57861500  1.0
  Mn  Mn12  1  0.00012800  0.49732400  0.16667600  1.0
  Mn  Mn13  1  0.99995600  0.49933300  0.49436900  1.0
  Mn  Mn14  1  0.00007800  0.50158000  0.83883000  1.0
  Mn  Mn15  1  0.49997800  0.00262400  0.16691700  1.0
  Mn  Mn16  1  0.50023600  0.99875600  0.49367900  1.0
  Mn  Mn17  1  0.49965400  0.00062600  0.83964100  1.0
  Mn  Mn18  1  0.49875800  0.99764200  0.00082400  1.0
  Mn  Mn19  1  0.50153800  0.00393400  0.33257300  1.0
  Mn  Mn20  1  0.00159500  0.49621200  0.00068300  1.0
  Mn  Mn21  1  0.99885000  0.50184500  0.33292000  1.0
  Mn  Mn22  1  0.00012200  0.50000500  0.66649400  1.0
  Cr  Cr23  1  0.50046500  0.00014000  0.66653900  1.0
  O  O24  1  0.06821300  0.48014100  0.24904400  1.0
  O  O25  1  0.08079200  0.47691600  0.91980400  1.0
  O  O26  1  0.06496000  0.48985000  0.58361600  1.0
  O  O27  1  0.21662200  0.21688800  0.15408200  1.0
  O  O28  1  0.21255500  0.21584600  0.34561500  1.0
  O  O29  1  0.21229300  0.21094900  0.01410200  1.0
  O  O30  1  0.20663600  0.20336200  0.48795900  1.0
  O  O31  1  0.22163300  0.21992300  0.82012100  1.0
  O  O32  1  0.22591700  0.19707400  0.67996300  1.0
  O  O33  1  0.28641000  0.71163800  0.01678900  1.0
  O  O34  1  0.29303400  0.71026700  0.34385900  1.0
  O  O35  1  0.30080200  0.71837300  0.68063400  1.0
  O  O36  1  0.28871100  0.71148900  0.15338800  1.0
  O  O37  1  0.29284100  0.70410100  0.48808000  1.0
  O  O38  1  0.28117700  0.72212000  0.81969100  1.0
  O  O39  1  0.42100700  0.98883600  0.24854100  1.0
  O  O40  1  0.42149300  0.97134000  0.92072800  1.0
  O  O41  1  0.42690900  0.98654800  0.58677000  1.0
  O  O42  1  0.56863500  0.02017800  0.08490900  1.0
  O  O43  1  0.58012500  0.02321600  0.41290100  1.0
  O  O44  1  0.57320100  0.01391000  0.74609900  1.0
  O  O45  1  0.71680800  0.28314200  0.17968200  1.0
  O  O46  1  0.71829500  0.27853800  0.51306400  1.0
  O  O47  1  0.70682400  0.29629900  0.84540900  1.0
  O  O48  1  0.71167000  0.28950900  0.31937900  1.0
  O  O49  1  0.69996500  0.28145000  0.65229700  1.0
  O  O50  1  0.71331800  0.28431000  0.98778800  1.0
  O  O51  1  0.78578800  0.78789500  0.31684600  1.0
  O  O52  1  0.78875400  0.78809300  0.18008700  1.0
  O  O53  1  0.77473900  0.80323800  0.65297700  1.0
  O  O54  1  0.79406000  0.78959400  0.98975800  1.0
  O  O55  1  0.77763100  0.77985500  0.51338900  1.0
  O  O56  1  0.79367700  0.79682600  0.84474900  1.0
  O  O57  1  0.92152700  0.51053300  0.08467500  1.0
  O  O58  1  0.92013900  0.52843600  0.41355700  1.0
  O  O59  1  0.93514600  0.50968900  0.74928100  1.0

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