SrAs3

Traditional Materials TRA

MP-ID: mp-1079945 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

SrAs3

MP-ID

mp-1079945

Elements

Sites

Density

4.9693

g/cm³

Volume

208.77

Å³

Cell a

6.0222

Cell b

6.1871

Cell c

6.2440

α Angle

77.69

β Angle

70.18

γ Angle

74.26

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

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 24)

2θ	d (Å)	I	hkl
15.01	5.9016	4.6	(0,1,0)
15.22	5.8213	3.1	(0,0,1)
16.02	5.5312	3.9	(1,0,0)
20.11	4.4161	6.6	(1,1,1)
24.32	3.6598	22.3	(1,-1,0)
25.31	3.5187	15.7	(1,0,-1)
27.25	3.2723	12.8	(1,-1,1)
28.79	3.1007	8.8	(1,1,-1)
30.10	2.9691	2.9	(1,1,2)
30.12	2.9673	100.0	(1,0,2)
30.29	2.9508	2.8	(0,2,0)
30.30	2.9495	14.7	(1,-1,-1)
30.65	2.9173	49.8	(2,1,1)
30.72	2.9107	9.9	(0,0,2)
31.11	2.8747	79.9	(1,2,0)
32.12	2.7867	46.9	(0,2,1)
32.37	2.7656	59.7	(2,0,0)
32.43	2.7612	28.9	(0,1,2)
32.65	2.7428	4.6	(2,1,0)
35.91	2.5005	7.0	(0,2,-1)
36.05	2.4916	5.5	(2,1,2)
36.19	2.4820	1.0	(0,1,-2)
36.99	2.4303	13.4	(2,2,1)
37.52	2.3969	16.4	(1,-2,0)

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Energy Properties

Formation Energy/atom

-0.71564

eV/atom

Energy/atom

-15.53271

eV/atom

Energy above Hull

0.0048

eV/atom

Uncorrected Energy

-4.5137

eV/atom

Volume/atom

26.10

Å³

c/a Ratio

1.0368

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

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

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.638

Family

Binary Alloy

Matrix Element

As · 0.750

Related Tasks

Related computation task IDs (5)

aaadncfl aaaetpfd aaaezqvl aaaezuoj aaafskop

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1079945

Reference Citation

The crystal structure and related material properties of SrAs3 were obtained from the Materials Project database (MP-ID: mp-1079945, 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…

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Raw CIF Data

# generated using pymatgen
data_SrAs3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.02221500
_cell_length_b   6.18709414
_cell_length_c   6.24395837
_cell_angle_alpha   77.69302723
_cell_angle_beta   70.18257546
_cell_angle_gamma   74.26204241
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrAs3
_chemical_formula_sum   'Sr2 As6'
_cell_volume   208.77151777
_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
  Sr  Sr0  1  0.66144400  0.67784600  0.64852600  1.0
  Sr  Sr1  1  0.33855600  0.32215400  0.35147400  1.0
  As  As2  1  0.78790300  0.99988300  0.00874000  1.0
  As  As3  1  0.21209700  0.00011700  0.99126000  1.0
  As  As4  1  0.18329800  0.86348000  0.40080100  1.0
  As  As5  1  0.81670200  0.13652000  0.59919900  1.0
  As  As6  1  0.79331600  0.58993500  0.11473300  1.0
  As  As7  1  0.20668400  0.41006500  0.88526700  1.0

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