Na3Mn2P2(CO7)2

High-Entropy Materials HEA

MP-ID: mp-774682 · Space group: P2_1 (#4)

Materials Project API

Basic Information

Formula

Na3Mn2P2(CO7)2

MP-ID

mp-774682

Elements

Sites

Density

2.6698

g/cm³

Volume

608.05

Å³

Cell a

10.3660

Cell b

6.5730

Cell c

10.4340

α Angle

90.00

β Angle

121.21

γ Angle

90.00

Space Group

P2_1

Point Group

Crystal System

Monoclinic

Bravais Lattice

Monoclinic 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
9.91	8.9241	100.0	(0,0,1)
9.98	8.8659	3.4	(1,0,0)
16.66	5.3205	2.6	(1,1,-1)
16.75	5.2924	39.7	(0,1,1)
17.00	5.2162	1.2	(1,0,-2)
19.60	4.5304	14.0	(2,0,-2)
19.90	4.4621	3.1	(0,0,2)
20.03	4.4330	14.2	(2,0,0)
21.84	4.0691	19.8	(2,1,-1)
22.05	4.0317	1.5	(1,1,1)
23.85	3.7302	2.5	(2,1,-2)
24.22	3.6752	20.5	(2,1,0)
26.03	3.4237	30.1	(2,0,-3)
26.69	3.3400	11.8	(2,0,1)
27.13	3.2865	37.8	(0,2,0)
28.95	3.0840	5.6	(0,2,1)
30.01	2.9776	7.7	(2,1,1)
30.04	2.9747	2.7	(0,0,3)
33.69	2.6602	15.1	(2,2,-2)
33.88	2.6462	15.7	(0,2,2)
33.96	2.6401	11.8	(2,2,0)
34.39	2.6081	8.6	(2,0,-4)
34.62	2.5907	23.2	(4,0,-2)
35.85	2.5048	6.4	(4,0,-3)

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Energy Properties

Formation Energy/atom

-2.23798

eV/atom

Energy/atom

-7.49509

eV/atom

Energy above Hull

0.0115

eV/atom

Uncorrected Energy

-6.9319

eV/atom

Volume/atom

13.22

Å³

c/a Ratio

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

14.0069

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.023040

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.609

Element Family

Metalloid-Nonmetal

Solute Fraction

0.391

Interstitial Fraction

0.174

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2050

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0183

J/mol·K

Ω Parameter

0.5384

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

49.676%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9368

smaller = more stable mixing

VEC

3.957

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.677

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7487

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaabzjur aaadrozm aaaecbrr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-774682

Reference Citation

The crystal structure and related material properties of Na3Mn2P2(CO7)2 were obtained from the Materials Project database (MP-ID: mp-774682, 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_Na3Mn2P2(CO7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.36602355
_cell_length_b   6.57297500
_cell_length_c   10.43403545
_cell_angle_alpha   90.00000000
_cell_angle_beta   121.20850405
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na3Mn2P2(CO7)2
_chemical_formula_sum   'Na6 Mn4 P4 C4 O28'
_cell_volume   608.04893945
_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
  Na  Na0  1  0.00084000  0.47769200  0.24161500  1.0
  Na  Na1  1  0.49645200  0.00981100  0.24340700  1.0
  Na  Na2  1  0.49748600  0.49286600  0.24203000  1.0
  Na  Na3  1  0.50354800  0.50981100  0.75659300  1.0
  Na  Na4  1  0.50251400  0.99286600  0.75797000  1.0
  Na  Na5  1  0.99916000  0.97769200  0.75838500  1.0
  Mn  Mn6  1  0.27522700  0.75810500  0.34410800  1.0
  Mn  Mn7  1  0.78662500  0.75446800  0.34864200  1.0
  Mn  Mn8  1  0.21337500  0.25446800  0.65135800  1.0
  Mn  Mn9  1  0.72477300  0.25810500  0.65589200  1.0
  P  P10  1  0.35860700  0.25252400  0.42417500  1.0
  P  P11  1  0.85480100  0.25118600  0.42573200  1.0
  P  P12  1  0.14519900  0.75118600  0.57426800  1.0
  P  P13  1  0.64139300  0.75252400  0.57582500  1.0
  C  C14  1  0.17015200  0.74589600  0.07256000  1.0
  C  C15  1  0.67200800  0.74894700  0.07493700  1.0
  C  C16  1  0.32799200  0.24894700  0.92506300  1.0
  C  C17  1  0.82984800  0.24589600  0.92744000  1.0
  O  O18  1  0.39042300  0.24985100  0.06406400  1.0
  O  O19  1  0.88240900  0.24569500  0.06354100  1.0
  O  O20  1  0.09162900  0.74351600  0.13931600  1.0
  O  O21  1  0.59634200  0.75425600  0.14573800  1.0
  O  O22  1  0.31802800  0.75052100  0.17468500  1.0
  O  O23  1  0.81771300  0.74292200  0.16921100  1.0
  O  O24  1  0.28134800  0.06489000  0.32616300  1.0
  O  O25  1  0.27422800  0.44063400  0.32853600  1.0
  O  O26  1  0.76858300  0.06498900  0.32819200  1.0
  O  O27  1  0.77010700  0.43955000  0.32995300  1.0
  O  O28  1  0.02133600  0.25698100  0.46277400  1.0
  O  O29  1  0.14013300  0.74492800  0.42349500  1.0
  O  O30  1  0.52682700  0.25795400  0.46117600  1.0
  O  O31  1  0.63859900  0.74971800  0.42555600  1.0
  O  O32  1  0.36140100  0.24971800  0.57444400  1.0
  O  O33  1  0.47317300  0.75795400  0.53882400  1.0
  O  O34  1  0.85986700  0.24492800  0.57650500  1.0
  O  O35  1  0.97866400  0.75698100  0.53722700  1.0
  O  O36  1  0.23141700  0.56498900  0.67180800  1.0
  O  O37  1  0.22989300  0.93955000  0.67004700  1.0
  O  O38  1  0.71865200  0.56489000  0.67383700  1.0
  O  O39  1  0.72577200  0.94063400  0.67146400  1.0
  O  O40  1  0.18228700  0.24292200  0.83078900  1.0
  O  O41  1  0.68197200  0.25052100  0.82531500  1.0
  O  O42  1  0.40365800  0.25425600  0.85426200  1.0
  O  O43  1  0.90837100  0.24351600  0.86068400  1.0
  O  O44  1  0.11759100  0.74569500  0.93645900  1.0
  O  O45  1  0.60957700  0.74985100  0.93593600  1.0

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