SiAs3

传统材料 TRA

MP-ID: mp-1172435 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

SiAs3

MP-ID

mp-1172435

Elements

Sites

Density

3.3921

g/cm³

Volume

247.55

Å³

Cell a

8.1078

Cell b

8.1078

Cell c

4.3484

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
12.61	7.0216	98.9	(1,0,-1,0)
21.93	4.0539	14.9	(2,-1,-1,0)
24.07	3.6969	100.0	(1,0,-1,1)
25.37	3.5108	34.0	(2,0,-2,0)
32.79	2.7316	35.2	(2,0,-2,1)
33.77	2.6539	39.5	(3,-1,-2,0)
38.46	2.3405	8.5	(3,0,-3,0)
39.79	2.2653	9.7	(3,-1,-2,1)
41.54	2.1742	21.8	(0,0,0,2)
43.58	2.0769	8.4	(1,0,-1,2)
43.93	2.0610	62.9	(3,0,-3,1)
46.64	1.9474	14.6	(4,-1,-3,0)
47.45	1.9160	3.4	(2,-1,-1,2)
49.30	1.8485	10.7	(2,0,-2,2)
51.41	1.7773	51.5	(4,-1,-3,1)
52.10	1.7554	13.9	(4,0,-4,0)
54.56	1.6819	19.8	(3,-1,-2,2)
57.89	1.5930	5.1	(3,0,-3,2)
61.38	1.5106	4.9	(5,-2,-3,1)
64.21	1.4506	11.1	(4,-1,-3,2)
64.48	1.4451	3.5	(5,-1,-4,1)
65.79	1.4195	6.0	(1,0,-1,3)
68.73	1.3658	12.0	(4,0,-4,2)
69.57	1.3513	12.0	(6,-3,-3,0)

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Energy Properties

Formation Energy/atom

0.31699

eV/atom

Energy/atom

-12.90710

eV/atom

Energy above Hull

0.3989

eV/atom

Uncorrected Energy

-4.5050

eV/atom

Volume/atom

30.94

Å³

c/a Ratio

0.5363

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0032

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

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

0.250

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.521

Family

Binary Alloy

Matrix Element

As · 0.750

Related Tasks

Related computation task IDs (4)

aaadecwg aaadpecg aaaduoyl aaaepjpy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1172435

Reference Citation

The crystal structure and related material properties of SiAs3 were obtained from the Materials Project database (MP-ID: mp-1172435, 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_SiAs3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.10783022
_cell_length_b   8.10783022
_cell_length_c   4.34840100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000177
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiAs3
_chemical_formula_sum   'Si2 As6'
_cell_volume   247.55374590
_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
  Si  Si0  1  0.33333300  0.66666700  0.75000000  1.0
  Si  Si1  1  0.66666700  0.33333300  0.25000000  1.0
  As  As2  1  0.23099700  0.46199300  0.25000000  1.0
  As  As3  1  0.53800700  0.76900300  0.25000000  1.0
  As  As4  1  0.23099700  0.76900300  0.25000000  1.0
  As  As5  1  0.76900300  0.53800700  0.75000000  1.0
  As  As6  1  0.46199300  0.23099700  0.75000000  1.0
  As  As7  1  0.76900300  0.23099700  0.75000000  1.0

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