Mn2V3O12

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-849562 · Space group: P2_1/c (#14)

Materials Project API

Basic Information

Formula

Mn2V3O12

MP-ID

mp-849562

Elements

Sites

Density

3.1263

g/cm³

Volume

966.06

Å³

Cell a

9.0122

Cell b

8.7319

Cell c

14.9845

α Angle

55.01

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/c

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
14.43	6.1381	20.3	(0,0,2)
15.82	5.6031	26.2	(1,1,0)
15.92	5.5662	25.9	(1,1,2)
19.70	4.5061	45.1	(2,0,0)
20.16	4.4045	69.7	(1,1,-1)
20.33	4.3687	73.4	(1,1,3)
20.34	4.3657	18.3	(0,2,2)
21.00	4.2301	34.4	(2,0,1)
22.63	3.9290	78.2	(1,2,2)
23.33	3.8127	29.2	(2,1,0)
23.40	3.8011	30.4	(2,1,2)
23.71	3.7532	27.1	(1,2,1)
23.85	3.7309	30.2	(1,2,3)
23.91	3.7216	58.4	(0,1,-2)
24.12	3.6893	63.9	(0,1,4)
24.51	3.6324	14.2	(2,0,2)
24.89	3.5769	3.6	(0,2,0)
25.17	3.5387	2.9	(0,2,4)
25.90	3.4399	37.8	(1,1,-2)
26.10	3.4143	16.0	(1,1,4)
26.51	3.3618	36.0	(2,1,-1)
26.64	3.3458	41.2	(2,1,3)
28.47	3.1355	100.0	(2,2,2)
29.10	3.0691	38.8	(0,0,4)

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Energy Properties

Formation Energy/atom

-1.97609

eV/atom

Energy/atom

-8.14969

eV/atom

Energy above Hull

0.0810

eV/atom

Uncorrected Energy

-7.1685

eV/atom

Volume/atom

14.21

Å³

c/a Ratio

1.6627

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

27.9983

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.028980

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.706

Element Family

Metalloid-Nonmetal

Solute Fraction

0.294

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8037

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.6823

J/mol·K

Ω Parameter

48.4908

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.147%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8396

smaller = more stable mixing

VEC

4.529

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.083

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7316

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.603

Family

O-rich Multi-Component

Matrix Element

O · 0.706

Related Tasks

Related computation task IDs (1)

aaaebcgk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-849562

Reference Citation

The crystal structure and related material properties of Mn2V3O12 were obtained from the Materials Project database (MP-ID: mp-849562, 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

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Raw CIF Data

# generated using pymatgen
data_Mn2V3O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.01217100
_cell_length_b   8.73193200
_cell_length_c   14.98451561
_cell_angle_alpha   55.01081030
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2V3O12
_chemical_formula_sum   'Mn8 V12 O48'
_cell_volume   966.06057871
_cell_formula_units_Z   4
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
  Mn  Mn0  1  0.97429900  0.36796600  0.88376500  1.0
  Mn  Mn1  1  0.47429900  0.63203400  0.61623500  1.0
  Mn  Mn2  1  0.02861300  0.87163400  0.38091600  1.0
  Mn  Mn3  1  0.52861300  0.12836600  0.11908400  1.0
  Mn  Mn4  1  0.47138700  0.87163400  0.88091600  1.0
  Mn  Mn5  1  0.97138700  0.12836600  0.61908400  1.0
  Mn  Mn6  1  0.52570100  0.36796600  0.38376500  1.0
  Mn  Mn7  1  0.02570100  0.63203400  0.11623500  1.0
  V  V8  1  0.75138300  0.54258400  0.49015100  1.0
  V  V9  1  0.61809300  0.25535500  0.85243900  1.0
  V  V10  1  0.88792300  0.97047000  0.14164500  1.0
  V  V11  1  0.11809300  0.74464500  0.64756100  1.0
  V  V12  1  0.38792300  0.02953000  0.35835500  1.0
  V  V13  1  0.25138300  0.45741600  0.00984900  1.0
  V  V14  1  0.74861700  0.54258400  0.99015100  1.0
  V  V15  1  0.61207700  0.97047000  0.64164500  1.0
  V  V16  1  0.88190700  0.25535500  0.35243900  1.0
  V  V17  1  0.11207700  0.02953000  0.85835500  1.0
  V  V18  1  0.38190700  0.74464500  0.14756100  1.0
  V  V19  1  0.24861700  0.45741600  0.50984900  1.0
  O  O20  1  0.12424000  0.63694700  0.44303300  1.0
  O  O21  1  0.10773700  0.18238800  0.89897700  1.0
  O  O22  1  0.34081400  0.46226700  0.61302200  1.0
  O  O23  1  0.42986300  0.89667000  0.18239600  1.0
  O  O24  1  0.62755600  0.51475000  0.58798000  1.0
  O  O25  1  0.81192000  0.28008300  0.84472000  1.0
  O  O26  1  0.56487900  0.15908800  0.98480400  1.0
  O  O27  1  0.00550300  0.88669800  0.25105000  1.0
  O  O28  1  0.70943700  0.99258800  0.17514900  1.0
  O  O29  1  0.84081800  0.75478700  0.42992400  1.0
  O  O30  1  0.52636300  0.46886600  0.76690400  1.0
  O  O31  1  0.02636300  0.53113400  0.73309600  1.0
  O  O32  1  0.94215300  0.19577800  0.03599200  1.0
  O  O33  1  0.44215300  0.80422200  0.46400800  1.0
  O  O34  1  0.34081800  0.24521300  0.07007600  1.0
  O  O35  1  0.20943700  0.00741200  0.32485100  1.0
  O  O36  1  0.06487900  0.84091200  0.51519600  1.0
  O  O37  1  0.50550300  0.11330200  0.24895000  1.0
  O  O38  1  0.31192000  0.71991700  0.65528000  1.0
  O  O39  1  0.12755600  0.48525000  0.91202000  1.0
  O  O40  1  0.84081400  0.53773300  0.88697800  1.0
  O  O41  1  0.60773700  0.81761200  0.60102300  1.0
  O  O42  1  0.92986300  0.10333000  0.31760400  1.0
  O  O43  1  0.62424000  0.36305300  0.05696700  1.0
  O  O44  1  0.37576000  0.63694700  0.94303300  1.0
  O  O45  1  0.07013700  0.89667000  0.68239600  1.0
  O  O46  1  0.39226300  0.18238800  0.39897700  1.0
  O  O47  1  0.15918600  0.46226700  0.11302200  1.0
  O  O48  1  0.87244400  0.51475000  0.08798000  1.0
  O  O49  1  0.68808000  0.28008300  0.34472000  1.0
  O  O50  1  0.49449700  0.88669800  0.75105000  1.0
  O  O51  1  0.93512100  0.15908800  0.48480400  1.0
  O  O52  1  0.79056300  0.99258800  0.67514900  1.0
  O  O53  1  0.65918200  0.75478700  0.92992400  1.0
  O  O54  1  0.55784700  0.19577800  0.53599200  1.0
  O  O55  1  0.05784700  0.80422200  0.96400800  1.0
  O  O56  1  0.97363700  0.46886600  0.26690400  1.0
  O  O57  1  0.47363700  0.53113400  0.23309600  1.0
  O  O58  1  0.15918200  0.24521300  0.57007600  1.0
  O  O59  1  0.29056300  0.00741200  0.82485100  1.0
  O  O60  1  0.99449700  0.11330200  0.74895000  1.0
  O  O61  1  0.43512100  0.84091200  0.01519600  1.0
  O  O62  1  0.18808000  0.71991700  0.15528000  1.0
  O  O63  1  0.37244400  0.48525000  0.41202000  1.0
  O  O64  1  0.57013700  0.10333000  0.81760400  1.0
  O  O65  1  0.65918600  0.53773300  0.38697800  1.0
  O  O66  1  0.89226300  0.81761200  0.10102300  1.0
  O  O67  1  0.87576000  0.36305300  0.55696700  1.0

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