BaLa3Mn4O12

High-Entropy Materials HEA

MP-ID: mp-743768 · Space group: R-3c (#167)

Materials Project API

Basic Information

Formula

BaLa3Mn4O12

MP-ID

mp-743768

Elements

Sites

Density

6.4169

g/cm³

Volume

499.85

Å³

Cell a

7.9364

Cell b

7.9364

Cell c

7.9364

α Angle

90.41

β Angle

90.41

γ Angle

90.41

Space Group

R-3c

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Trigonal R

Stability

Packing Fraction

0.7400

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
22.41	3.9680	29.9	(2,0,0)
31.78	2.8160	98.1	(2,0,-2)
32.01	2.7957	100.0	(2,2,0)
39.23	2.2965	27.2	(2,2,-2)
39.62	2.2746	9.7	(2,2,2)
45.73	1.9840	62.6	(4,0,0)
51.34	1.7797	5.5	(4,0,-2)
51.34	1.7797	2.8	(4,-2,0)
51.66	1.7695	2.4	(4,2,0)
51.66	1.7695	4.8	(4,0,2)
56.61	1.6258	7.2	(2,2,-4)
56.61	1.6258	14.4	(4,-2,-2)
56.76	1.6219	13.2	(4,2,-2)
56.76	1.6219	26.4	(4,-2,2)
57.21	1.6103	12.7	(4,2,2)
57.21	1.6103	6.3	(2,2,4)
66.40	1.4080	17.2	(4,0,-4)
66.94	1.3979	18.2	(4,4,0)
71.04	1.3269	2.0	(4,-2,-4)
71.30	1.3227	2.8	(4,4,-2)
71.30	1.3227	1.4	(4,-2,4)
71.83	1.3143	1.6	(4,4,2)
75.62	1.2575	15.6	(6,0,-2)
76.01	1.2521	16.5	(6,2,0)

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Energy Properties

Formation Energy/atom

-2.86246

eV/atom

Energy/atom

-8.49999

eV/atom

Energy above Hull

0.1482

eV/atom

Uncorrected Energy

-7.7542

eV/atom

Volume/atom

12.50

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

29.9995

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.060020

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

1.0627

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.8356

J/mol·K

Ω Parameter

6.2323

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

55.076%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0617

smaller = more stable mixing

VEC

4.350

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.802

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7666

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaaccaqa aaadztfq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-743768

Reference Citation

The crystal structure and related material properties of BaLa3Mn4O12 were obtained from the Materials Project database (MP-ID: mp-743768, 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_BaLa3Mn4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.93640449
_cell_length_b   7.93640449
_cell_length_c   7.93640445
_cell_angle_alpha   90.41006164
_cell_angle_beta   90.41006164
_cell_angle_gamma   90.41005386
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaLa3Mn4O12
_chemical_formula_sum   'Ba2 La6 Mn8 O24'
_cell_volume   499.84787598
_cell_formula_units_Z   2
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
  Ba  Ba0  1  0.75000000  0.75000000  0.75000000  1.0
  Ba  Ba1  1  0.25000000  0.25000000  0.25000000  1.0
  La  La2  1  0.25415200  0.75000000  0.24584800  1.0
  La  La3  1  0.75000000  0.24584800  0.25415200  1.0
  La  La4  1  0.74584800  0.25000000  0.75415200  1.0
  La  La5  1  0.24584800  0.25415200  0.75000000  1.0
  La  La6  1  0.25000000  0.75415200  0.74584800  1.0
  La  La7  1  0.75415200  0.74584800  0.25000000  1.0
  Mn  Mn8  1  0.00000000  0.50000000  0.00000000  1.0
  Mn  Mn9  1  0.50000000  0.00000000  0.00000000  1.0
  Mn  Mn10  1  0.50000000  0.00000000  0.50000000  1.0
  Mn  Mn11  1  0.00000000  0.00000000  0.50000000  1.0
  Mn  Mn12  1  0.00000000  0.50000000  0.50000000  1.0
  Mn  Mn13  1  0.50000000  0.50000000  0.50000000  1.0
  Mn  Mn14  1  0.50000000  0.50000000  0.00000000  1.0
  Mn  Mn15  1  0.00000000  0.00000000  0.00000000  1.0
  O  O16  1  0.25000000  0.01290700  0.48709300  1.0
  O  O17  1  0.53531100  0.25085200  0.47854500  1.0
  O  O18  1  0.74914800  0.52145500  0.46468900  1.0
  O  O19  1  0.02707800  0.75000000  0.47292200  1.0
  O  O20  1  0.52145500  0.46468900  0.74914800  1.0
  O  O21  1  0.98709300  0.51290700  0.75000000  1.0
  O  O22  1  0.25000000  0.52707800  0.97292200  1.0
  O  O23  1  0.03531100  0.97854500  0.75085200  1.0
  O  O24  1  0.51290700  0.75000000  0.98709300  1.0
  O  O25  1  0.47292200  0.02707800  0.75000000  1.0
  O  O26  1  0.97854500  0.75085200  0.03531100  1.0
  O  O27  1  0.24914800  0.96468900  0.02145500  1.0
  O  O28  1  0.75085200  0.03531100  0.97854500  1.0
  O  O29  1  0.02145500  0.24914800  0.96468900  1.0
  O  O30  1  0.52707800  0.97292200  0.25000000  1.0
  O  O31  1  0.48709300  0.25000000  0.01290700  1.0
  O  O32  1  0.96468900  0.02145500  0.24914800  1.0
  O  O33  1  0.75000000  0.47292200  0.02707800  1.0
  O  O34  1  0.01290700  0.48709300  0.25000000  1.0
  O  O35  1  0.47854500  0.53531100  0.25085200  1.0
  O  O36  1  0.97292200  0.25000000  0.52707800  1.0
  O  O37  1  0.25085200  0.47854500  0.53531100  1.0
  O  O38  1  0.46468900  0.74914800  0.52145500  1.0
  O  O39  1  0.75000000  0.98709300  0.51290700  1.0

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