Basic Information
Formula
SrAs3
MP-ID
mp-9907
Elements
2
Sites
8
Density
5.0816
g/cm³
Volume
204.16
ų
Cell a
5.9302
Å
Cell b
6.1892
Å
Cell c
6.1892
Å
α Angle
77.16
°
β Angle
72.36
°
γ Angle
72.36
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mC
Stability
Yes
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 15.18 | 5.8369 | 8.1 | (0,1,0) |
| 16.21 | 5.4665 | 5.9 | (1,0,0) |
| 20.24 | 4.3880 | 8.2 | (1,1,1) |
| 24.98 | 3.5642 | 21.1 | (1,0,-1) |
| 24.98 | 3.5642 | 21.1 | (1,-1,0) |
| 28.31 | 3.1529 | 23.6 | (1,1,-1) |
| 30.38 | 2.9420 | 16.8 | (1,-1,-1) |
| 30.63 | 2.9185 | 11.8 | (0,2,0) |
| 30.85 | 2.8980 | 100.0 | (1,2,0) |
| 30.85 | 2.8980 | 100.0 | (1,0,2) |
| 31.05 | 2.8804 | 56.3 | (2,1,1) |
| 32.26 | 2.7746 | 85.8 | (0,2,1) |
| 32.46 | 2.7586 | 1.7 | (2,1,0) |
| 32.46 | 2.7586 | 1.7 | (2,0,1) |
| 32.77 | 2.7332 | 66.2 | (2,0,0) |
| 36.34 | 2.4722 | 3.8 | (0,1,-2) |
| 36.34 | 2.4722 | 3.8 | (0,2,-1) |
| 36.88 | 2.4372 | 22.5 | (2,2,1) |
| 38.31 | 2.3493 | 1.7 | (1,2,-1) |
| 38.31 | 2.3493 | 1.7 | (1,-1,2) |
| 38.48 | 2.3397 | 42.1 | (1,0,-2) |
| 39.02 | 2.3084 | 2.2 | (2,2,0) |
| 39.81 | 2.2645 | 19.2 | (2,0,-1) |
| 40.45 | 2.2300 | 9.8 | (0,2,2) |
Energy Properties
Formation Energy/atom
-0.72047
eV/atom
Energy/atom
-15.53753
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-15.5375
eV/atom
Volume/atom
25.52
ų
c/a Ratio
1.0437
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
37.824
GPa
GVRH
22.866
GPa
Young's Modulus E
57.093
GPa
Poisson Ratio ν
0.248
Pugh Ratio K/G
1.654
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
0.858
Lame λ
22.580
GPa
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
A
Score
0.641
Family
Binary Alloy
Matrix Element
As · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-9907
Reference Citation
The crystal structure and related material properties of SrAs3 were obtained from the Materials Project database (MP-ID: mp-9907, 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_SrAs3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93021440
_cell_length_b 6.18916343
_cell_length_c 6.18916383
_cell_angle_alpha 77.15707776
_cell_angle_beta 72.35830884
_cell_angle_gamma 72.35829562
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrAs3
_chemical_formula_sum 'Sr2 As6'
_cell_volume 204.15830866
_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 0.33489545 0.33606509 0.33606509 1.0
Sr Sr1 1 0.66510455 0.66393491 0.66393491 1.0
As As2 1 0.80703574 0.12782943 0.59446388 1.0
As As3 1 0.19296426 0.40553612 0.87217057 1.0
As As4 1 0.78886468 0.00256554 0.00256554 1.0
As As5 1 0.21113532 0.99743446 0.99743446 1.0
As As6 1 0.80703574 0.59446388 0.12782943 1.0
As As7 1 0.19296426 0.87217057 0.40553612 1.0
