Mg2W9O13

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1046047 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Mg2W9O13

MP-ID

mp-1046047

Elements

Sites

Density

9.7526

g/cm³

Volume

325.41

Å³

Cell a

3.2226

Cell b

5.5270

Cell c

19.1479

α Angle

96.35

β Angle

88.32

γ Angle

106.26

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

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
4.64	19.0304	3.0	(0,0,1)
9.29	9.5152	40.5	(0,0,2)
13.96	6.3435	26.6	(0,0,3)
16.80	5.2757	1.7	(0,1,0)
16.95	5.2297	8.9	(0,1,-1)
17.92	4.9498	1.5	(0,1,1)
18.34	4.8381	12.9	(0,1,-2)
18.65	4.7576	22.2	(0,0,4)
23.05	3.8589	1.4	(0,1,3)
23.37	3.8061	19.8	(0,0,5)
23.81	3.7370	28.1	(0,1,-4)
26.53	3.3594	3.6	(0,1,4)
27.39	3.2559	5.8	(0,1,-5)
28.86	3.0938	2.4	(1,0,0)
29.11	3.0675	31.6	(1,-1,0)
29.21	3.0575	19.2	(1,-1,1)
29.24	3.0545	32.5	(1,0,-1)
29.25	3.0528	5.9	(1,0,1)
29.78	3.0001	1.5	(1,-1,-1)
30.06	2.9724	3.2	(1,-1,2)
30.36	2.9436	2.9	(1,0,-2)
30.39	2.9414	100.0	(0,1,5)
30.40	2.9406	2.4	(1,0,2)
31.32	2.8562	86.1	(0,1,-6)

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Energy Properties

Formation Energy/atom

-1.21353

eV/atom

Energy/atom

-8.88885

eV/atom

Energy above Hull

0.7041

eV/atom

Uncorrected Energy

-6.8525

eV/atom

Volume/atom

13.56

Å³

c/a Ratio

5.9417

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.3768

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.010380

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.542

Element Family

Metalloid-Nonmetal

Solute Fraction

0.458

Interstitial Fraction

0.000

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

15.4701

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.495%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6901

smaller = more stable mixing

VEC

4.583

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.727

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8256

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachnmp aaadwvck

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1046047

Reference Citation

The crystal structure and related material properties of Mg2W9O13 were obtained from the Materials Project database (MP-ID: mp-1046047, 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_Mg2W9O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.22261900
_cell_length_b   5.52704172
_cell_length_c   19.14790976
_cell_angle_alpha   96.34938013
_cell_angle_beta   88.32078608
_cell_angle_gamma   106.25780011
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2W9O13
_chemical_formula_sum   'Mg2 W9 O13'
_cell_volume   325.40694002
_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  0.18518600  0.47569400  0.23619100  1.0
  Mg  Mg1  1  0.81481400  0.52430600  0.76380900  1.0
  W  W2  1  0.00000000  0.00000000  0.50000000  1.0
  W  W3  1  0.61838900  0.28040500  0.05016500  1.0
  W  W4  1  0.38161100  0.71959500  0.94983500  1.0
  W  W5  1  0.64286900  0.48085400  0.39462100  1.0
  W  W6  1  0.35713100  0.51914600  0.60537900  1.0
  W  W7  1  0.84684800  0.76475800  0.11617700  1.0
  W  W8  1  0.15315200  0.23524200  0.88382300  1.0
  W  W9  1  0.90271500  0.97119200  0.31260400  1.0
  W  W10  1  0.09728500  0.02880800  0.68739600  1.0
  O  O11  1  0.00000000  0.00000000  0.00000000  1.0
  O  O12  1  0.79244600  0.69850400  0.22159500  1.0
  O  O13  1  0.20755400  0.30149600  0.77840500  1.0
  O  O14  1  0.19601500  0.46371500  0.11823500  1.0
  O  O15  1  0.80398500  0.53628500  0.88176500  1.0
  O  O16  1  0.46600800  0.01197500  0.12349700  1.0
  O  O17  1  0.53399200  0.98802500  0.87650300  1.0
  O  O18  1  0.53321000  0.23566100  0.29008400  1.0
  O  O19  1  0.46679000  0.76433900  0.70991600  1.0
  O  O20  1  0.26447200  0.69982200  0.34112900  1.0
  O  O21  1  0.73552800  0.30017800  0.65887100  1.0
  O  O22  1  0.01849000  0.22417800  0.41116600  1.0
  O  O23  1  0.98151000  0.77582200  0.58883400  1.0

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