As3W

传统材料 TRA

MP-ID: mp-985288 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

As3W

MP-ID

mp-985288

Elements

Sites

Density

9.2445

g/cm³

Volume

146.79

Å³

Cell a

6.0618

Cell b

6.0618

Cell c

4.6128

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
16.89	5.2497	25.3	(1,0,-1,0)
25.71	3.4652	11.9	(1,0,-1,1)
29.47	3.0309	12.0	(2,-1,-1,0)
34.16	2.6248	25.2	(2,0,-2,0)
39.05	2.3064	24.8	(0,0,0,2)
39.50	2.2814	100.0	(2,0,-2,1)
42.83	2.1116	4.9	(1,0,-1,2)
49.67	1.8354	5.9	(2,-1,-1,2)
50.04	1.8227	15.2	(3,-1,-2,1)
52.28	1.7499	1.7	(3,0,-3,0)
52.84	1.7326	4.8	(2,-2,0,2)
52.84	1.7326	9.7	(2,0,-2,2)
56.22	1.6361	3.7	(3,0,-3,1)
61.16	1.5155	15.9	(4,-2,-2,0)
62.99	1.4756	1.1	(1,0,-1,3)
63.94	1.4560	2.2	(4,-1,-3,0)
67.15	1.3941	1.6	(3,0,-3,2)
67.45	1.3885	4.3	(4,-1,-3,1)
71.05	1.3267	17.6	(2,0,-2,3)
71.95	1.3124	1.4	(4,0,-4,0)
74.99	1.2665	17.5	(4,-2,-2,2)
75.28	1.2623	12.5	(4,0,-4,1)
77.53	1.2312	2.5	(4,-1,-3,2)
78.74	1.2154	4.1	(3,-1,-2,3)

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Energy Properties

Formation Energy/atom

0.60504

eV/atom

Energy/atom

-23.26756

eV/atom

Energy above Hull

0.6630

eV/atom

Uncorrected Energy

-6.1215

eV/atom

Volume/atom

18.35

Å³

c/a Ratio

0.7610

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0006

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

As · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.521

Family

Binary Alloy

Matrix Element

As · 0.750

Related Tasks

Related computation task IDs (5)

aaadcfpl aaadofag aaadtxvz aaaeqcjx aaafbadg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-985288

Reference Citation

The crystal structure and related material properties of As3W were obtained from the Materials Project database (MP-ID: mp-985288, 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_As3W
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.06181630
_cell_length_b   6.06181630
_cell_length_c   4.61278600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000332
_symmetry_Int_Tables_number   1
_chemical_formula_structural   As3W
_chemical_formula_sum   'As6 W2'
_cell_volume   146.79101283
_cell_formula_units_Z   2
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
  As  As0  1  0.18707100  0.37414200  0.25000000  1.0
  As  As1  1  0.62585800  0.81292900  0.25000000  1.0
  As  As2  1  0.18707100  0.81292900  0.25000000  1.0
  As  As3  1  0.81292900  0.62585800  0.75000000  1.0
  As  As4  1  0.37414200  0.18707100  0.75000000  1.0
  As  As5  1  0.81292900  0.18707100  0.75000000  1.0
  W  W6  1  0.33333300  0.66666700  0.75000000  1.0
  W  W7  1  0.66666700  0.33333300  0.25000000  1.0

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