Na3Mn5O12

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-850212 · Space group: P2/m (#10)

Materials Project API

Basic Information

Formula

Na3Mn5O12

MP-ID

mp-850212

Elements

Sites

Density

3.6558

g/cm³

Volume

243.30

Å³

Cell a

8.6452

Cell b

5.0581

Cell c

5.8571

α Angle

71.79

β Angle

90.00

γ Angle

90.00

Space Group

P2/m

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
15.93	5.5639	100.0	(0,0,1)
18.47	4.8049	1.8	(0,1,0)
18.97	4.6787	15.3	(1,0,1)
20.30	4.3751	4.6	(0,1,1)
20.55	4.3226	4.4	(2,0,0)
21.15	4.1998	6.4	(1,1,0)
22.78	3.9037	3.0	(1,1,1)
26.11	3.4135	1.8	(2,0,1)
27.76	3.2136	11.0	(2,1,0)
28.07	3.1784	2.2	(0,1,-1)
29.95	2.9831	1.0	(1,1,-1)
31.03	2.8817	1.1	(3,0,0)
32.18	2.7820	9.1	(0,0,2)
33.43	2.6807	1.1	(1,1,2)
35.78	2.5093	4.2	(0,2,1)
36.35	2.4713	10.2	(3,1,0)
37.31	2.4099	1.4	(1,2,1)
37.37	2.4066	6.8	(3,1,1)
37.43	2.4025	3.5	(0,2,0)
38.10	2.3616	3.8	(2,1,2)
41.27	2.1875	24.6	(0,2,2)
42.34	2.1349	45.9	(3,1,-1)
44.98	2.0154	1.3	(3,1,2)
47.49	1.9146	2.3	(2,1,-2)

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Energy Properties

Formation Energy/atom

-1.80684

eV/atom

Energy/atom

-7.26738

eV/atom

Energy above Hull

0.0733

eV/atom

Uncorrected Energy

-6.4382

eV/atom

Volume/atom

12.17

Å³

c/a Ratio

0.6775

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

14.0011

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.057550

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

0.9376

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.7955

J/mol·K

Ω Parameter

46.4261

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

49.401%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0570

smaller = more stable mixing

VEC

4.300

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.079

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8535

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.500

Family

O-rich Multi-Component

Matrix Element

O · 0.600

Related Tasks

Related computation task IDs (3)

aaabzbtr aaadrski aaadxatq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-850212

Reference Citation

The crystal structure and related material properties of Na3Mn5O12 were obtained from the Materials Project database (MP-ID: mp-850212, 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

3D Crystal Structure Rendering

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Na3Mn5O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.64518700
_cell_length_b   5.05814000
_cell_length_c   5.85713311
_cell_angle_alpha   71.79346302
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na3Mn5O12
_chemical_formula_sum   'Na3 Mn5 O12'
_cell_volume   243.30154424
_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
  Na  Na0  1  0.19388500  0.00000000  0.50000000  1.0
  Na  Na1  1  0.80611500  0.00000000  0.50000000  1.0
  Na  Na2  1  0.00000000  0.50000000  0.50000000  1.0
  Mn  Mn3  1  0.32529300  0.00000000  0.00000000  1.0
  Mn  Mn4  1  0.67470700  0.00000000  0.00000000  1.0
  Mn  Mn5  1  0.16084800  0.50000000  0.00000000  1.0
  Mn  Mn6  1  0.83915200  0.50000000  0.00000000  1.0
  Mn  Mn7  1  0.50000000  0.50000000  0.00000000  1.0
  O  O8  1  0.33218400  0.73259300  0.82150000  1.0
  O  O9  1  0.00000000  0.70116200  0.79870100  1.0
  O  O10  1  0.18277900  0.74797900  0.19204100  1.0
  O  O11  1  0.66781600  0.73259300  0.82150000  1.0
  O  O12  1  0.33218400  0.26740700  0.17850000  1.0
  O  O13  1  0.81722100  0.74797900  0.19204100  1.0
  O  O14  1  0.18277900  0.25202100  0.80795900  1.0
  O  O15  1  0.50000000  0.76955700  0.17142800  1.0
  O  O16  1  0.81722100  0.25202100  0.80795900  1.0
  O  O17  1  0.00000000  0.29883800  0.20129900  1.0
  O  O18  1  0.50000000  0.23044300  0.82857200  1.0
  O  O19  1  0.66781600  0.26740700  0.17850000  1.0

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