AsPb3
Traditional Materials TRAMP-ID: mp-1183275 · Space group: P6_3/mmc (#194)
Basic Information
Formula
AsPb3
MP-ID
mp-1183275
Elements
2
Sites
8
Density
10.0438
g/cm³
Volume
230.31
ų
Cell a
7.0555
Å
Cell b
7.0555
Å
Cell c
5.3423
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 |
|---|---|---|---|
| 14.50 | 6.1103 | 1.3 | (1,0,-1,0) |
| 22.10 | 4.0219 | 19.7 | (1,0,-1,1) |
| 25.25 | 3.5278 | 6.5 | (2,-1,-1,0) |
| 29.23 | 3.0551 | 12.1 | (2,-2,0,0) |
| 29.23 | 3.0551 | 24.2 | (2,0,-2,0) |
| 33.55 | 2.6711 | 34.5 | (0,0,0,2) |
| 33.80 | 2.6521 | 50.0 | (2,-2,0,1) |
| 33.80 | 2.6521 | 100.0 | (2,0,-2,1) |
| 39.00 | 2.3095 | 3.2 | (3,-1,-2,0) |
| 39.00 | 2.3095 | 1.6 | (2,1,-3,0) |
| 42.45 | 2.1296 | 3.6 | (2,-1,-1,2) |
| 42.65 | 2.1199 | 1.5 | (3,-1,-2,1) |
| 44.48 | 2.0368 | 1.8 | (3,0,-3,0) |
| 45.08 | 2.0109 | 22.8 | (2,0,-2,2) |
| 47.79 | 1.9031 | 1.4 | (3,0,-3,1) |
| 51.83 | 1.7639 | 29.5 | (4,-2,-2,0) |
| 52.37 | 1.7470 | 2.8 | (3,-1,-2,2) |
| 52.37 | 1.7470 | 1.4 | (2,1,-3,2) |
| 53.61 | 1.7096 | 2.0 | (1,0,-1,3) |
| 56.85 | 1.6196 | 1.8 | (3,0,-3,2) |
| 57.01 | 1.6154 | 1.8 | (4,-1,-3,1) |
| 60.14 | 1.5385 | 29.4 | (2,0,-2,3) |
| 60.62 | 1.5276 | 1.5 | (4,-4,0,0) |
| 60.62 | 1.5276 | 3.0 | (4,0,-4,0) |
Energy Properties
Formation Energy/atom
0.06278
eV/atom
Energy/atom
-45.82795
eV/atom
Energy above Hull
0.1354
eV/atom
Uncorrected Energy
-3.8139
eV/atom
Volume/atom
28.79
ų
c/a Ratio
0.7572
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0017
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
Pb · 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
0.716
Family
Binary Alloy
Matrix Element
Pb · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1183275
Reference Citation
The crystal structure and related material properties of AsPb3 were obtained from the Materials Project database (MP-ID: mp-1183275, 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_AsPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.05552485
_cell_length_b 7.05552485
_cell_length_c 5.34228700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000795
_symmetry_Int_Tables_number 1
_chemical_formula_structural AsPb3
_chemical_formula_sum 'As2 Pb6'
_cell_volume 230.31194547
_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
Pb Pb2 1 0.17407100 0.34814100 0.25000000 1.0
Pb Pb3 1 0.65185900 0.82592900 0.25000000 1.0
Pb Pb4 1 0.17407100 0.82592900 0.25000000 1.0
Pb Pb5 1 0.82592900 0.65185900 0.75000000 1.0
Pb Pb6 1 0.34814100 0.17407100 0.75000000 1.0
Pb Pb7 1 0.82592900 0.17407100 0.75000000 1.0
