SiAs3

Traditional Materials TRA

MP-ID: mp-978567 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

SiAs3

MP-ID

mp-978567

Elements

Sites

Density

5.3007

g/cm³

Volume

158.42

Å³

Cell a

5.9481

Cell b

5.9481

Cell c

5.1704

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
24.39	3.6492	30.1	(1,0,-1,1)
30.05	2.9740	3.1	(2,-1,-1,0)
34.70	2.5852	35.1	(0,0,0,2)
34.83	2.5756	23.6	(2,0,-2,0)
39.07	2.3054	100.0	(2,0,-2,1)
46.55	1.9511	1.9	(2,-1,-1,2)
46.65	1.9470	9.9	(3,-1,-2,0)
49.99	1.8246	16.6	(2,0,-2,2)
53.36	1.7171	1.6	(3,0,-3,0)
56.29	1.6344	3.1	(1,0,-1,3)
56.47	1.6296	9.4	(3,0,-3,1)
59.43	1.5552	6.3	(3,-1,-2,2)
59.43	1.5552	3.2	(3,-2,-1,2)
62.45	1.4870	12.9	(4,-2,-2,0)
65.12	1.4324	21.6	(2,0,-2,3)
65.23	1.4303	1.7	(3,0,-3,2)
73.23	1.2926	3.9	(0,0,0,4)
73.47	1.2890	5.3	(2,2,-4,2)
73.47	1.2890	10.6	(4,-2,-2,2)
73.54	1.2878	1.5	(4,0,-4,0)
76.18	1.2496	10.0	(4,0,-4,1)
78.66	1.2164	2.4	(3,0,-3,3)
78.66	1.2164	1.2	(3,-3,0,3)
81.44	1.1818	2.1	(5,-2,-3,0)

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Energy Properties

Formation Energy/atom

0.49341

eV/atom

Energy/atom

-12.73067

eV/atom

Energy above Hull

0.5754

eV/atom

Uncorrected Energy

-4.3286

eV/atom

Volume/atom

19.80

Å³

c/a Ratio

0.8693

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0004

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

As · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.250

Traditional Material Features

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)

aaadodzr aaadvtaw aaaecwyu aaaeqclc aaafbany

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-978567

Reference Citation

The crystal structure and related material properties of SiAs3 were obtained from the Materials Project database (MP-ID: mp-978567, 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   5.94807161
_cell_length_b   5.94807161
_cell_length_c   5.17038900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999561
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiAs3
_chemical_formula_sum   'Si2 As6'
_cell_volume   158.41862740
_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  0.18709400  0.37418700  0.25000000  1.0
  As  As3  1  0.62581300  0.81290600  0.25000000  1.0
  As  As4  1  0.18709400  0.81290600  0.25000000  1.0
  As  As5  1  0.81290600  0.62581300  0.75000000  1.0
  As  As6  1  0.37418700  0.18709400  0.75000000  1.0
  As  As7  1  0.81290600  0.18709400  0.75000000  1.0

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