SiAs3

Traditional Materials TRA

MP-ID: mp-978499 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

SiAs3

MP-ID

mp-978499

Elements

Sites

Density

5.4768

g/cm³

Volume

76.66

Å³

Cell a

6.1383

Cell b

6.1383

Cell c

6.1383

α Angle

144.75

β Angle

144.75

γ Angle

50.71

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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 20)

2θ	d (Å)	I	hkl
15.98	5.5469	6.9	(1,1,-1)
25.27	3.5250	9.9	(1,0,-1)
32.28	2.7734	38.9	(2,2,-2)
34.11	2.6288	2.3	(1,-1,0)
34.20	2.6218	4.6	(2,1,-2)
37.87	2.3755	100.0	(2,0,-1)
47.66	1.9079	1.8	(3,1,-2)
47.74	1.9052	1.8	(3,2,-3)
49.01	1.8588	23.6	(1,-1,1)
51.88	1.7625	1.4	(2,0,-2)
55.92	1.6442	2.3	(2,-1,-1)
59.90	1.5441	25.5	(3,1,-3)
61.11	1.5164	1.7	(3,0,-2)
61.29	1.5123	23.8	(4,2,-3)
67.55	1.3867	4.4	(4,4,-4)
70.82	1.3305	1.1	(4,1,-3)
71.82	1.3144	7.4	(2,-2,0)
80.94	1.1878	10.8	(4,0,-2)
84.18	1.1501	19.7	(3,-1,-2)
87.83	1.1115	9.0	(5,3,-5)

Get direct link

Energy Properties

Formation Energy/atom

0.66062

eV/atom

Energy/atom

-12.56347

eV/atom

Energy above Hull

0.7426

eV/atom

Uncorrected Energy

-12.5635

eV/atom

Volume/atom

19.17

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

71.607

GPa

G_VRH

-4.995

GPa

Young's Modulus E

GPa

Poisson Ratio ν

Pugh Ratio K/G

-14.336

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

-7.580

Lame λ

74.937

GPa

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)

aaadoagv aaadwjfs aaaeonqy aaafxecg aaagjcbr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-978499

Reference Citation

The crystal structure and related material properties of SiAs3 were obtained from the Materials Project database (MP-ID: mp-978499, 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

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_SiAs3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.13826237
_cell_length_b   6.13826237
_cell_length_c   6.13826237
_cell_angle_alpha   144.74509316
_cell_angle_beta   144.74509316
_cell_angle_gamma   50.71455657
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiAs3
_chemical_formula_sum   'Si1 As3'
_cell_volume   76.66319444
_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
  Si  Si0  1  0.00000000  -0.00000000  -0.00000000  1.0
  As  As1  1  0.75000000  0.25000000  0.50000000  1.0
  As  As2  1  0.25000000  0.75000000  0.50000000  1.0
  As  As3  1  0.50000000  0.50000000  -0.00000000  1.0

Get direct link