Basic Information
Formula
AsPb2I
MP-ID
mp-3202469
Elements
3
Sites
4
Density
7.6729
g/cm³
Volume
133.36
ų
Cell a
8.2413
Å
Cell b
8.2413
Å
Cell c
8.2413
Å
α Angle
31.21
°
β Angle
31.21
°
γ Angle
31.21
°
Space Group
R-3m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
hR
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 |
|---|---|---|---|
| 11.30 | 7.8337 | 5.5 | (1,1,1) |
| 22.70 | 3.9169 | 2.1 | (2,2,2) |
| 23.48 | 3.7895 | 2.7 | (1,0,0) |
| 23.48 | 3.7895 | 1.3 | (0,1,0) |
| 24.39 | 3.6498 | 10.2 | (1,1,0) |
| 24.39 | 3.6498 | 5.1 | (1,0,1) |
| 27.76 | 3.2142 | 100.0 | (2,1,1) |
| 30.05 | 2.9736 | 17.4 | (2,2,1) |
| 34.34 | 2.6112 | 9.1 | (3,3,3) |
| 35.52 | 2.5274 | 6.2 | (3,2,2) |
| 35.52 | 2.5274 | 3.1 | (2,3,2) |
| 38.59 | 2.3331 | 27.2 | (3,3,2) |
| 40.70 | 2.2169 | 13.9 | (1,0,-1) |
| 40.70 | 2.2169 | 13.9 | (1,-1,0) |
| 40.70 | 2.2169 | 13.9 | (0,1,-1) |
| 42.37 | 2.1331 | 1.0 | (2,1,0) |
| 46.36 | 1.9584 | 2.2 | (4,4,4) |
| 47.11 | 1.9293 | 1.5 | (3,2,1) |
| 48.78 | 1.8669 | 7.7 | (4,4,3) |
| 49.98 | 1.8249 | 13.4 | (2,2,0) |
| 49.98 | 1.8249 | 6.7 | (2,0,2) |
| 51.41 | 1.7773 | 1.3 | (3,1,1) |
| 51.41 | 1.7773 | 1.3 | (1,1,3) |
| 51.41 | 1.7773 | 1.3 | (1,3,1) |
Energy Properties
Formation Energy/atom
-0.38237
eV/atom
Energy/atom
-38.34149
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-38.3415
eV/atom
Volume/atom
33.34
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Pb · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.594
Family
Pb-rich Multi-Component
Matrix Element
Pb · 0.500
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3202469
Reference Citation
The crystal structure and related material properties of AsPb2I were obtained from the Materials Project database (MP-ID: mp-3202469, 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_AsPb2I
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.24133560
_cell_length_b 8.24133522
_cell_length_c 8.24133563
_cell_angle_alpha 31.20850272
_cell_angle_beta 31.20851140
_cell_angle_gamma 31.20850665
_symmetry_Int_Tables_number 1
_chemical_formula_structural AsPb2I
_chemical_formula_sum 'As1 Pb2 I1'
_cell_volume 133.36135616
_cell_formula_units_Z 1
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 0.50000000 0.50000000 0.50000000 1.0
Pb Pb1 1 0.23227884 0.23227884 0.23227884 1.0
Pb Pb2 1 0.76772116 0.76772116 0.76772116 1.0
I I3 1 0.00000000 0.00000000 0.00000000 1.0
