Basic Information
Formula
Sn2As2Pb
MP-ID
mp-3201059
Elements
3
Sites
5
Density
7.3413
g/cm³
Volume
134.46
ų
Cell a
9.2009
Å
Cell b
9.2009
Å
Cell c
9.2009
Å
α Angle
26.27
°
β Angle
26.27
°
γ Angle
26.27
°
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 |
|---|---|---|---|
| 9.96 | 8.8785 | 8.1 | (1,1,1) |
| 24.81 | 3.5885 | 8.2 | (1,0,0) |
| 24.81 | 3.5885 | 4.1 | (0,0,1) |
| 25.49 | 3.4947 | 1.5 | (1,1,0) |
| 28.05 | 3.1815 | 15.9 | (2,1,1) |
| 28.05 | 3.1815 | 7.9 | (1,1,2) |
| 29.83 | 2.9950 | 50.0 | (2,2,1) |
| 29.83 | 2.9950 | 100.0 | (2,1,2) |
| 30.20 | 2.9595 | 11.8 | (3,3,3) |
| 36.66 | 2.4511 | 2.8 | (3,3,2) |
| 42.11 | 2.1457 | 34.9 | (4,3,3) |
| 42.11 | 2.1457 | 17.5 | (3,3,4) |
| 43.27 | 2.0909 | 19.2 | (1,-1,0) |
| 43.27 | 2.0909 | 38.4 | (1,0,-1) |
| 44.52 | 2.0352 | 1.2 | (2,1,0) |
| 50.52 | 1.8066 | 2.0 | (1,1,-1) |
| 51.23 | 1.7833 | 1.5 | (5,4,4) |
| 51.46 | 1.7757 | 7.8 | (5,5,5) |
| 52.36 | 1.7473 | 4.6 | (2,2,0) |
| 53.44 | 1.7144 | 20.0 | (3,1,1) |
| 53.44 | 1.7144 | 10.0 | (1,1,3) |
| 53.67 | 1.7077 | 7.5 | (4,3,2) |
| 53.67 | 1.7077 | 2.5 | (4,2,3) |
| 53.67 | 1.7077 | 5.0 | (3,2,4) |
Energy Properties
Formation Energy/atom
-0.08707
eV/atom
Energy/atom
-27.12559
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-27.1256
eV/atom
Volume/atom
26.89
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
Sn · 0.400
Element Family
N/A
Solute Fraction
0.600
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.580
Family
Sn-rich Multi-Component
Matrix Element
Sn · 0.400
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3201059
Reference Citation
The crystal structure and related material properties of Sn2As2Pb were obtained from the Materials Project database (MP-ID: mp-3201059, 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_Sn2As2Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.20093807
_cell_length_b 9.20093821
_cell_length_c 9.20093704
_cell_angle_alpha 26.27036239
_cell_angle_beta 26.27036205
_cell_angle_gamma 26.27036345
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sn2As2Pb
_chemical_formula_sum 'Sn2 As2 Pb1'
_cell_volume 134.46226282
_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
Sn Sn0 1 0.20952456 0.20952456 0.20952456 1.0
Sn Sn1 1 0.79047544 0.79047544 0.79047544 1.0
As As2 1 0.59507211 0.59507211 0.59507211 1.0
As As3 1 0.40492789 0.40492789 0.40492789 1.0
Pb Pb4 1 0.00000000 0.00000000 0.00000000 1.0
