Mg2V9O13

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1045970 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Mg2V9O13

MP-ID

mp-1045970

Elements

Sites

Density

4.6363

g/cm³

Volume

256.11

Å³

Cell a

5.3049

Cell b

5.3049

Cell c

17.2986

α Angle

81.14

β Angle

81.14

γ Angle

32.21

Space Group

C2/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
5.18	17.0750	5.9	(0,0,1)
10.36	8.5375	73.3	(0,0,2)
15.57	5.6917	3.7	(0,0,3)
17.63	5.0308	6.6	(1,1,0)
18.99	4.6743	4.9	(1,1,2)
19.17	4.6288	1.2	(1,1,-1)
20.81	4.2687	6.2	(0,0,4)
26.09	3.4150	1.4	(0,0,5)
29.16	3.0628	6.5	(1,1,5)
29.53	3.0245	13.3	(1,1,-4)
31.68	2.8246	5.6	(1,0,0)
31.88	2.8071	8.5	(1,0,1)
32.36	2.7668	11.3	(1,0,-1)
32.95	2.7184	20.2	(1,0,2)
33.60	2.6669	100.0	(1,1,6)
33.87	2.6464	24.3	(1,0,-2)
34.01	2.6360	89.9	(1,1,-5)
34.82	2.5767	14.9	(1,0,3)
35.22	2.5481	42.5	(2,2,1)
35.55	2.5251	1.4	(2,2,2)
35.69	2.5154	2.4	(2,2,0)
36.13	2.4860	23.9	(1,0,-3)
36.67	2.4505	1.0	(2,2,3)
36.95	2.4330	3.4	(2,2,-1)

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Energy Properties

Formation Energy/atom

-2.33040

eV/atom

Energy/atom

-8.55288

eV/atom

Energy above Hull

0.1256

eV/atom

Uncorrected Energy

-7.5433

eV/atom

Volume/atom

10.67

Å³

c/a Ratio

3.2609

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

23.0249

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.089900

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.542

Element Family

Metalloid-Nonmetal

Solute Fraction

0.458

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9070

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.5407

J/mol·K

Ω Parameter

8.4175

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.433%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9346

smaller = more stable mixing

VEC

4.208

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.829

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8256

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.484

Family

O-rich Multi-Component

Matrix Element

O · 0.542

Related Tasks

Related computation task IDs (2)

aaachnkk aaacymnd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1045970

Reference Citation

The crystal structure and related material properties of Mg2V9O13 were obtained from the Materials Project database (MP-ID: mp-1045970, 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_Mg2V9O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.30485660
_cell_length_b   5.30485660
_cell_length_c   17.29857430
_cell_angle_alpha   81.14259058
_cell_angle_beta   81.14259058
_cell_angle_gamma   32.20799354
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2V9O13
_chemical_formula_sum   'Mg2 V9 O13'
_cell_volume   256.11200350
_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
  Mg  Mg0  1  0.78746900  0.78746900  0.23038900  1.0
  Mg  Mg1  1  0.21253100  0.21253100  0.76961100  1.0
  V  V2  1  0.50000000  0.50000000  0.50000000  1.0
  V  V3  1  0.35384900  0.35384900  0.04340200  1.0
  V  V4  1  0.64615100  0.64615100  0.95659800  1.0
  V  V5  1  0.25139900  0.25139900  0.41581200  1.0
  V  V6  1  0.74860100  0.74860100  0.58418800  1.0
  V  V7  1  0.06815700  0.06815700  0.12754800  1.0
  V  V8  1  0.93184300  0.93184300  0.87245200  1.0
  V  V9  1  0.01142500  0.01142500  0.33001800  1.0
  V  V10  1  0.98857500  0.98857500  0.66998200  1.0
  O  O11  1  0.00000000  0.00000000  0.00000000  1.0
  O  O12  1  0.14764200  0.14764200  0.22909000  1.0
  O  O13  1  0.85235800  0.85235800  0.77091000  1.0
  O  O14  1  0.70348700  0.70348700  0.07296500  1.0
  O  O15  1  0.29651300  0.29651300  0.92703500  1.0
  O  O16  1  0.42446800  0.42446800  0.14995000  1.0
  O  O17  1  0.57553200  0.57553200  0.85005000  1.0
  O  O18  1  0.37764200  0.37764200  0.30873300  1.0
  O  O19  1  0.62235800  0.62235800  0.69126700  1.0
  O  O20  1  0.61703800  0.61703800  0.38570900  1.0
  O  O21  1  0.38296200  0.38296200  0.61429100  1.0
  O  O22  1  0.87198100  0.87198100  0.46151700  1.0
  O  O23  1  0.12801900  0.12801900  0.53848300  1.0

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