AsPt3
Traditional Materials TRAMP-ID: mp-1183320 · Space group: P6_3/mmc (#194)
Basic Information
Formula
AsPt3
MP-ID
mp-1183320
Elements
2
Sites
8
Density
16.9999
g/cm³
Volume
128.97
ų
Cell a
5.5870
Å
Cell b
5.5870
Å
Cell c
4.7709
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 18)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 18.34 | 4.8385 | 4.1 | (1,0,-1,0) |
| 26.23 | 3.3972 | 10.2 | (1,0,-1,1) |
| 32.04 | 2.7935 | 4.2 | (2,-1,-1,0) |
| 37.16 | 2.4193 | 23.1 | (2,0,-2,0) |
| 37.71 | 2.3854 | 29.7 | (0,0,0,2) |
| 41.87 | 2.1577 | 100.0 | (2,0,-2,1) |
| 42.24 | 2.1396 | 1.0 | (1,0,-1,2) |
| 50.30 | 1.8140 | 2.5 | (2,-1,-1,2) |
| 53.67 | 1.7076 | 3.1 | (3,-1,-2,1) |
| 53.98 | 1.6986 | 16.0 | (2,0,-2,2) |
| 61.36 | 1.5108 | 1.0 | (1,0,-1,3) |
| 67.00 | 1.3968 | 16.8 | (4,-2,-2,0) |
| 70.92 | 1.3289 | 21.4 | (2,0,-2,3) |
| 79.18 | 1.2096 | 2.7 | (4,0,-4,0) |
| 79.52 | 1.2053 | 21.0 | (4,-2,-2,2) |
| 79.94 | 1.2000 | 1.0 | (3,-1,-2,3) |
| 80.53 | 1.1927 | 3.4 | (0,0,0,4) |
| 82.22 | 1.1725 | 14.5 | (4,0,-4,1) |
Energy Properties
Formation Energy/atom
0.01422
eV/atom
Energy/atom
-42.27845
eV/atom
Energy above Hull
0.2420
eV/atom
Uncorrected Energy
-5.6702
eV/atom
Volume/atom
16.12
ų
c/a Ratio
0.8539
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0031
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Pt · 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
0.480
Family
Binary Alloy
Matrix Element
Pt · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1183320
Reference Citation
The crystal structure and related material properties of AsPt3 were obtained from the Materials Project database (MP-ID: mp-1183320, 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_AsPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.58704174
_cell_length_b 5.58704174
_cell_length_c 4.77086500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999688
_symmetry_Int_Tables_number 1
_chemical_formula_structural AsPt3
_chemical_formula_sum 'As2 Pt6'
_cell_volume 128.97086252
_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
As As0 1 0.33333300 0.66666700 0.75000000 1.0
As As1 1 0.66666700 0.33333300 0.25000000 1.0
Pt Pt2 1 0.16647000 0.33294000 0.25000000 1.0
Pt Pt3 1 0.66706000 0.83353000 0.25000000 1.0
Pt Pt4 1 0.16647000 0.83353000 0.25000000 1.0
Pt Pt5 1 0.83353000 0.66706000 0.75000000 1.0
Pt Pt6 1 0.33294000 0.16647000 0.75000000 1.0
Pt Pt7 1 0.83353000 0.16647000 0.75000000 1.0
