Basic Information
Formula
La5Sn3S
MP-ID
mp-3294032
Elements
3
Sites
18
Density
6.3386
g/cm³
Volume
567.28
ų
Cell a
9.5939
Å
Cell b
9.5938
Å
Cell c
7.1168
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mcm
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
Yes
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 |
|---|---|---|---|
| 21.39 | 4.1543 | 1.1 | (2,0,-2,0) |
| 21.39 | 4.1543 | 1.2 | (2,-2,0,0) |
| 21.39 | 4.1542 | 1.2 | (0,2,-2,0) |
| 25.02 | 3.5584 | 53.6 | (0,0,0,2) |
| 27.26 | 3.2710 | 12.7 | (1,0,-1,2) |
| 27.26 | 3.2710 | 12.6 | (1,-1,0,2) |
| 27.26 | 3.2710 | 12.6 | (0,1,-1,2) |
| 28.42 | 3.1404 | 12.8 | (3,-1,-2,0) |
| 28.42 | 3.1403 | 12.8 | (2,1,-3,0) |
| 28.42 | 3.1403 | 12.7 | (3,-2,-1,0) |
| 28.42 | 3.1403 | 12.7 | (1,2,-3,0) |
| 28.42 | 3.1403 | 12.8 | (2,-3,1,0) |
| 28.42 | 3.1403 | 12.8 | (1,-3,2,0) |
| 31.13 | 2.8731 | 54.4 | (3,-1,-2,1) |
| 31.13 | 2.8731 | 54.4 | (2,1,-3,1) |
| 31.13 | 2.8731 | 54.4 | (3,-2,-1,1) |
| 31.13 | 2.8731 | 54.4 | (1,2,-3,1) |
| 31.13 | 2.8730 | 54.4 | (2,-3,1,1) |
| 31.13 | 2.8730 | 54.5 | (1,-3,2,1) |
| 31.30 | 2.8579 | 100.0 | (2,-1,-1,2) |
| 31.30 | 2.8579 | 100.0 | (1,1,-2,2) |
| 31.30 | 2.8579 | 100.0 | (1,-2,1,2) |
| 32.32 | 2.7695 | 51.8 | (3,0,-3,0) |
| 32.32 | 2.7695 | 51.8 | (3,-3,0,0) |
Energy Properties
Formation Energy/atom
-1.29066
eV/atom
Energy/atom
-26.95694
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-26.9569
eV/atom
Volume/atom
31.52
ų
c/a Ratio
0.7418
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
1.9997
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.003520
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
La · 0.556
Element Family
N/A
Solute Fraction
0.444
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.543
Family
La-rich Multi-Component
Matrix Element
La · 0.556
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3294032
Reference Citation
The crystal structure and related material properties of La5Sn3S were obtained from the Materials Project database (MP-ID: mp-3294032, 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_La5Sn3S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.59391223
_cell_length_b 9.59376184
_cell_length_c 7.11679897
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99972132
_symmetry_Int_Tables_number 1
_chemical_formula_structural La5Sn3S
_chemical_formula_sum 'La10 Sn6 S2'
_cell_volume 567.28490030
_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
La La0 1 0.75523692 0.75519803 0.75000000 1.0
La La1 1 0.24481237 0.99998995 0.75000000 1.0
La La2 1 0.99997466 0.24470782 0.75000000 1.0
La La3 1 0.24490753 0.24482502 0.25000000 1.0
La La4 1 0.75511214 0.99999734 0.25000000 1.0
La La5 1 0.00001402 0.75508191 0.25000000 1.0
La La6 1 0.66654172 0.33328466 0.00083305 1.0
La La7 1 0.33347481 0.66677983 0.00082982 1.0
La La8 1 0.33347481 0.66677983 0.49917018 1.0
La La9 1 0.66654172 0.33328466 0.49916695 1.0
Sn Sn10 1 0.39549497 0.39553420 0.75000000 1.0
Sn Sn11 1 0.60441513 0.99998723 0.75000000 1.0
Sn Sn12 1 0.00004212 0.60458063 0.75000000 1.0
Sn Sn13 1 0.60462129 0.60465338 0.25000000 1.0
Sn Sn14 1 0.39537178 0.99993405 0.25000000 1.0
Sn Sn15 1 0.99999703 0.39545751 0.25000000 1.0
S S16 1 0.99998350 0.99996247 0.99987113 1.0
S S17 1 0.99998350 0.99996247 0.50012887 1.0
