Ca7Sn6
传统材料 TRAMP-ID: mp-31394 · Space group: Pnma (#62)
Basic Information
Formula
Ca7Sn6
MP-ID
mp-31394
Elements
2
Sites
52
Density
4.0855
g/cm³
Volume
1,614.10
ų
Cell a
7.9370
Å
Cell b
8.5066
Å
Cell c
23.9069
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pnma
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oP
Stability
No
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 |
|---|---|---|---|
| 14.82 | 5.9767 | 3.8 | (0,0,4) |
| 15.27 | 5.8032 | 23.7 | (1,1,0) |
| 16.98 | 5.2205 | 9.3 | (1,1,2) |
| 18.92 | 4.6911 | 96.2 | (1,1,3) |
| 20.89 | 4.2533 | 31.4 | (0,2,0) |
| 21.34 | 4.1635 | 23.4 | (1,1,4) |
| 22.18 | 4.0072 | 14.5 | (0,2,2) |
| 22.31 | 3.9845 | 49.9 | (0,0,6) |
| 22.40 | 3.9685 | 3.8 | (2,0,0) |
| 22.71 | 3.9149 | 5.0 | (2,0,1) |
| 23.62 | 3.7663 | 4.8 | (2,0,2) |
| 24.03 | 3.7037 | 20.2 | (1,2,1) |
| 24.12 | 3.6902 | 3.1 | (1,1,5) |
| 24.76 | 3.5964 | 1.5 | (2,1,0) |
| 25.04 | 3.5564 | 6.9 | (2,1,1) |
| 25.07 | 3.5524 | 6.4 | (2,0,3) |
| 25.71 | 3.4654 | 3.0 | (0,2,4) |
| 27.15 | 3.2848 | 1.3 | (1,1,6) |
| 27.20 | 3.2780 | 2.7 | (2,1,3) |
| 28.10 | 3.1759 | 38.4 | (1,2,4) |
| 28.98 | 3.0815 | 31.0 | (2,1,4) |
| 29.25 | 3.0537 | 1.6 | (2,0,5) |
| 29.90 | 2.9884 | 3.6 | (0,0,8) |
| 30.30 | 2.9502 | 94.3 | (1,2,5) |
Energy Properties
Formation Energy/atom
-0.63967
eV/atom
Energy/atom
-3.57018
eV/atom
Energy above Hull
0.0113
eV/atom
Uncorrected Energy
-3.5702
eV/atom
Volume/atom
31.04
ų
c/a Ratio
3.0121
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0719
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000040
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ca · 0.538
Element Family
N/A
Solute Fraction
0.462
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.631
Family
Binary Alloy
Matrix Element
Ca · 0.538
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-31394
Reference Citation
The crystal structure and related material properties of Ca7Sn6 were obtained from the Materials Project database (MP-ID: mp-31394, 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_Ca7Sn6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.93694600
_cell_length_b 8.50655000
_cell_length_c 23.90688000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca7Sn6
_chemical_formula_sum 'Ca28 Sn24'
_cell_volume 1614.09757938
_cell_formula_units_Z 4
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
Ca Ca0 1 0.99674300 0.67478900 0.66358600 1.0
Ca Ca1 1 0.49674300 0.82521100 0.83641400 1.0
Ca Ca2 1 0.50325700 0.17478900 0.33641400 1.0
Ca Ca3 1 0.00325700 0.32521100 0.16358600 1.0
Ca Ca4 1 0.00325700 0.32521100 0.33641400 1.0
Ca Ca5 1 0.50325700 0.17478900 0.16358600 1.0
Ca Ca6 1 0.49674300 0.82521100 0.66358600 1.0
Ca Ca7 1 0.99674300 0.67478900 0.83641400 1.0
Ca Ca8 1 0.82857300 0.17975000 0.64748200 1.0
Ca Ca9 1 0.32857300 0.32025000 0.85251800 1.0
Ca Ca10 1 0.67142700 0.67975000 0.35251800 1.0
Ca Ca11 1 0.17142700 0.82025000 0.14748200 1.0
Ca Ca12 1 0.17142700 0.82025000 0.35251800 1.0
Ca Ca13 1 0.67142700 0.67975000 0.14748200 1.0
Ca Ca14 1 0.32857300 0.32025000 0.64748200 1.0
Ca Ca15 1 0.82857300 0.17975000 0.85251800 1.0
Ca Ca16 1 0.66956800 0.32584400 0.02151800 1.0
Ca Ca17 1 0.16956800 0.17415600 0.47848200 1.0
Ca Ca18 1 0.83043200 0.82584400 0.97848200 1.0
Ca Ca19 1 0.33043200 0.67415600 0.52151800 1.0
Ca Ca20 1 0.33043200 0.67415600 0.97848200 1.0
Ca Ca21 1 0.83043200 0.82584400 0.52151800 1.0
Ca Ca22 1 0.16956800 0.17415600 0.02151800 1.0
Ca Ca23 1 0.66956800 0.32584400 0.47848200 1.0
Ca Ca24 1 0.66581800 0.49376400 0.75000000 1.0
Ca Ca25 1 0.16581800 0.00623600 0.75000000 1.0
Ca Ca26 1 0.83418200 0.99376400 0.25000000 1.0
Ca Ca27 1 0.33418200 0.50623600 0.25000000 1.0
Sn Sn28 1 0.00027900 0.44453800 0.55812400 1.0
Sn Sn29 1 0.50027900 0.05546200 0.94187600 1.0
Sn Sn30 1 0.49972100 0.94453800 0.44187600 1.0
Sn Sn31 1 0.99972100 0.55546200 0.05812400 1.0
Sn Sn32 1 0.99972100 0.55546200 0.44187600 1.0
Sn Sn33 1 0.49972100 0.94453800 0.05812400 1.0
Sn Sn34 1 0.50027900 0.05546200 0.55812400 1.0
Sn Sn35 1 0.00027900 0.44453800 0.94187600 1.0
Sn Sn36 1 0.84141300 0.02483200 0.09914300 1.0
Sn Sn37 1 0.34141300 0.47516800 0.40085700 1.0
Sn Sn38 1 0.65858700 0.52483200 0.90085700 1.0
Sn Sn39 1 0.15858700 0.97516800 0.59914300 1.0
Sn Sn40 1 0.15858700 0.97516800 0.90085700 1.0
Sn Sn41 1 0.65858700 0.52483200 0.59914300 1.0
Sn Sn42 1 0.34141300 0.47516800 0.09914300 1.0
Sn Sn43 1 0.84141300 0.02483200 0.40085700 1.0
Sn Sn44 1 0.79313000 0.88672600 0.75000000 1.0
Sn Sn45 1 0.29313000 0.61327400 0.75000000 1.0
Sn Sn46 1 0.70687000 0.38672600 0.25000000 1.0
Sn Sn47 1 0.20687000 0.11327400 0.25000000 1.0
Sn Sn48 1 0.54190800 0.13528600 0.75000000 1.0
Sn Sn49 1 0.04190800 0.36471400 0.75000000 1.0
Sn Sn50 1 0.95809200 0.63528600 0.25000000 1.0
Sn Sn51 1 0.45809200 0.86471400 0.25000000 1.0
