Sr3As
Traditional Materials TRAMP-ID: mp-971740 · Space group: P6_3/mmc (#194)
Basic Information
Formula
Sr3As
MP-ID
mp-971740
Elements
2
Sites
8
Density
3.9092
g/cm³
Volume
286.96
ų
Cell a
7.5663
Å
Cell b
7.5663
Å
Cell c
5.7881
Å
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
hP
Stability
No
Packing Fraction
0.7405
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 |
|---|---|---|---|
| 20.47 | 4.3380 | 1.2 | (1,0,-1,1) |
| 27.22 | 3.2763 | 8.1 | (2,-2,0,0) |
| 27.22 | 3.2763 | 16.1 | (2,0,-2,0) |
| 30.90 | 2.8940 | 23.6 | (0,0,0,2) |
| 31.37 | 2.8512 | 100.0 | (2,0,-2,1) |
| 36.27 | 2.4766 | 1.2 | (3,-1,-2,0) |
| 41.64 | 2.1690 | 15.2 | (2,0,-2,2) |
| 44.33 | 2.0435 | 1.5 | (3,0,-3,1) |
| 48.10 | 1.8916 | 19.1 | (4,-2,-2,0) |
| 48.37 | 1.8817 | 1.0 | (3,-1,-2,2) |
| 55.25 | 1.6625 | 6.5 | (2,-2,0,3) |
| 55.25 | 1.6625 | 13.1 | (2,0,-2,3) |
| 56.15 | 1.6382 | 1.9 | (4,0,-4,0) |
| 58.27 | 1.5834 | 21.4 | (4,-2,-2,2) |
| 58.56 | 1.5762 | 5.2 | (4,-4,0,1) |
| 58.56 | 1.5762 | 10.4 | (4,0,-4,1) |
| 64.38 | 1.4470 | 2.8 | (0,0,0,4) |
| 65.47 | 1.4256 | 3.7 | (4,0,-4,2) |
| 71.24 | 1.3237 | 3.1 | (2,0,-2,4) |
| 76.25 | 1.2487 | 7.2 | (4,0,-4,3) |
| 77.01 | 1.2383 | 1.5 | (6,-2,-4,0) |
| 79.08 | 1.2109 | 8.1 | (6,-2,-4,1) |
| 79.08 | 1.2109 | 4.1 | (4,2,-6,1) |
| 84.25 | 1.1493 | 7.6 | (4,-2,-2,4) |
Energy Properties
Formation Energy/atom
-0.45396
eV/atom
Energy/atom
-15.49009
eV/atom
Energy above Hull
0.3789
eV/atom
Uncorrected Energy
-2.7581
eV/atom
Volume/atom
35.87
ų
c/a Ratio
0.7650
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0021
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Sr · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.441
Family
Binary Alloy
Matrix Element
Sr · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-971740
Reference Citation
The crystal structure and related material properties of Sr3As were obtained from the Materials Project database (MP-ID: mp-971740, 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_Sr3As
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.56626861
_cell_length_b 7.56626861
_cell_length_c 5.78807200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000530
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3As
_chemical_formula_sum 'Sr6 As2'
_cell_volume 286.96441349
_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 0.17562300 0.35124600 0.25000000 1.0
Sr Sr1 1 0.64875400 0.82437700 0.25000000 1.0
Sr Sr2 1 0.17562300 0.82437700 0.25000000 1.0
Sr Sr3 1 0.82437700 0.64875400 0.75000000 1.0
Sr Sr4 1 0.35124600 0.17562300 0.75000000 1.0
Sr Sr5 1 0.82437700 0.17562300 0.75000000 1.0
As As6 1 0.33333300 0.66666700 0.75000000 1.0
As As7 1 0.66666700 0.33333300 0.25000000 1.0
