Basic Information
Formula
Ca7Ni4Sn13
MP-ID
mp-31158
Elements
3
Sites
24
Density
5.9117
g/cm³
Volume
578.22
ų
Cell a
11.2126
Å
Cell b
11.2126
Å
Cell c
4.5992
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/m
Point Group
4/m
Crystal System
Tetragonal
Bravais Lattice
tP
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 |
|---|---|---|---|
| 7.88 | 11.2126 | 16.1 | (1,0,0) |
| 15.81 | 5.6063 | 3.2 | (2,0,0) |
| 17.69 | 5.0144 | 4.9 | (2,1,0) |
| 19.30 | 4.5992 | 19.0 | (0,0,1) |
| 20.88 | 4.2552 | 10.3 | (1,0,1) |
| 22.35 | 3.9783 | 3.4 | (1,1,1) |
| 22.43 | 3.9643 | 11.6 | (2,2,0) |
| 23.81 | 3.7375 | 11.8 | (3,0,0) |
| 25.12 | 3.5457 | 1.2 | (3,1,0) |
| 26.29 | 3.3894 | 5.3 | (2,1,1) |
| 28.71 | 3.1098 | 3.6 | (3,2,0) |
| 29.75 | 3.0028 | 4.7 | (2,2,1) |
| 30.83 | 2.9005 | 11.4 | (3,0,1) |
| 31.87 | 2.8081 | 100.0 | (3,1,1) |
| 31.93 | 2.8032 | 3.7 | (4,0,0) |
| 32.94 | 2.7195 | 8.7 | (4,1,0) |
| 33.92 | 2.6428 | 1.5 | (3,3,0) |
| 34.83 | 2.5762 | 20.3 | (3,2,1) |
| 35.81 | 2.5072 | 31.4 | (4,2,0) |
| 37.58 | 2.3936 | 8.2 | (4,0,1) |
| 38.46 | 2.3409 | 3.6 | (4,1,1) |
| 39.17 | 2.2996 | 34.4 | (0,0,2) |
| 39.32 | 2.2915 | 1.4 | (3,3,1) |
| 40.21 | 2.2425 | 21.7 | (4,3,0) |
Energy Properties
Formation Energy/atom
-0.48876
eV/atom
Energy/atom
-4.20894
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-17.9720
eV/atom
Volume/atom
24.09
ų
c/a Ratio
0.4102
Electronic Properties
Metallic
Non-metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-31158
Reference Citation
The crystal structure and related material properties of Ca7Ni4Sn13 were obtained from the Materials Project database (MP-ID: mp-31158, 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_Ca7Ni4Sn13
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.21260413
_cell_length_b 11.21260413
_cell_length_c 4.59920244
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca7Ni4Sn13
_chemical_formula_sum 'Ca7 Ni4 Sn13'
_cell_volume 578.22318910
_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
Ca Ca0 1 0.83817463 0.17034548 -0.00000000 1.0
Ca Ca1 1 0.82965452 0.83817463 -0.00000000 1.0
Ca Ca2 1 0.16182537 0.82965452 0.00000000 1.0
Ca Ca3 1 0.17034548 0.16182537 0.00000000 1.0
Ca Ca4 1 0.50000000 0.50000000 0.50000000 1.0
Ca Ca5 1 -0.00000000 0.50000000 -0.00000000 1.0
Ca Ca6 1 0.50000000 -0.00000000 -0.00000000 1.0
Ni Ni7 1 0.77496457 0.61936102 0.50000000 1.0
Ni Ni8 1 0.38063898 0.77496457 0.50000000 1.0
Ni Ni9 1 0.61936102 0.22503543 0.50000000 1.0
Ni Ni10 1 0.22503543 0.38063898 0.50000000 1.0
Sn Sn11 1 0.01896621 0.28671286 0.50000000 1.0
Sn Sn12 1 0.98103379 0.71328714 0.50000000 1.0
Sn Sn13 1 0.21605751 0.61086552 0.50000000 1.0
Sn Sn14 1 0.57611202 0.30831743 -0.00000000 1.0
Sn Sn15 1 0.69168257 0.57611202 -0.00000000 1.0
Sn Sn16 1 0.78394249 0.38913448 0.50000000 1.0
Sn Sn17 1 0.71328714 0.01896621 0.50000000 1.0
Sn Sn18 1 -0.00000000 -0.00000000 0.50000000 1.0
Sn Sn19 1 0.28671286 0.98103379 0.50000000 1.0
Sn Sn20 1 0.42388798 0.69168257 0.00000000 1.0
Sn Sn21 1 0.61086552 0.78394249 0.50000000 1.0
Sn Sn22 1 0.30831743 0.42388798 0.00000000 1.0
Sn Sn23 1 0.38913448 0.21605751 0.50000000 1.0
