V3(As2W)2

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3202446 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

V3(As2W)2

MP-ID

mp-3202446

Elements

Sites

Density

9.4000

g/cm³

Volume

144.89

Å³

Cell a

6.8718

Cell b

6.8719

Cell c

6.8588

α Angle

92.71

β Angle

93.75

γ Angle

152.58

Space Group

Point Group

Crystal System

Monoclinic

Bravais Lattice

Stability

Yes

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
13.26	6.6757	32.7	(1,-1,0)
13.29	6.6618	100.0	(0,0,1)
18.73	4.7383	3.4	(1,-1,-1)
18.91	4.6930	10.4	(1,-1,1)
26.71	3.3378	6.0	(2,-2,0)
26.76	3.3309	3.0	(0,0,2)
28.98	3.0810	7.4	(1,0,-1)
28.98	3.0807	7.5	(0,1,0)
29.01	3.0779	3.5	(0,1,-1)
29.01	3.0775	3.5	(1,0,0)
29.82	2.9958	4.3	(2,-2,-1)
29.86	2.9920	2.1	(1,-1,-2)
30.06	2.9728	3.8	(2,-2,1)
30.10	2.9691	7.3	(1,-1,2)
34.76	2.5805	10.7	(1,0,-2)
34.77	2.5800	10.8	(0,1,1)
34.82	2.5764	18.9	(1,-2,1)
34.83	2.5762	19.1	(2,-1,0)
34.84	2.5750	6.2	(0,1,-2)
34.85	2.5744	6.3	(1,0,1)
37.98	2.3692	9.0	(2,-2,-2)
39.74	2.2680	33.3	(2,-1,-2)
39.75	2.2677	33.4	(1,-2,-1)
39.95	2.2568	31.1	(1,-2,2)

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Energy Properties

Formation Energy/atom

-0.42044

eV/atom

Energy/atom

-23.06871

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.0687

eV/atom

Volume/atom

16.10

Å³

c/a Ratio

0.9981

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0112

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000080

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

As · 0.444

Element Family

N/A

Solute Fraction

0.556

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.482

Family

As-rich Multi-Component

Matrix Element

As · 0.444

Related Tasks

Related computation task IDs (1)

aaahafja

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3202446

Reference Citation

The crystal structure and related material properties of V3(As2W)2 were obtained from the Materials Project database (MP-ID: mp-3202446, 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_V3(As2W)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.87179553
_cell_length_b   6.87188520
_cell_length_c   6.85875846
_cell_angle_alpha   92.71102599
_cell_angle_beta   93.75041776
_cell_angle_gamma   152.57585175
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V3(As2W)2
_chemical_formula_sum   'V3 As4 W2'
_cell_volume   144.88962142
_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
  V  V0  1  0.69606574  0.62474583  0.31843580  1.0
  V  V1  1  0.30566041  0.37574729  0.68385106  1.0
  V  V2  1  0.62704263  0.30185955  0.92949086  1.0
  As  As3  1  0.28215028  0.94603783  0.22783527  1.0
  As  As4  1  0.06378916  0.28438150  0.34786273  1.0
  As  As5  1  0.94061995  0.71944000  0.66061284  1.0
  As  As6  1  0.70912984  0.05408231  0.76358447  1.0
  W  W7  1  0.00068149  0.99778539  0.99835268  1.0
  W  W8  1  0.37485750  0.69591630  0.06997729  1.0

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