Ca5(InSb3)2
Elasticity Data ELAMP-ID: mp-649479 · Space group: Pbam (#55)
Basic Information
Formula
Ca5(InSb3)2
MP-ID
mp-649479
Elements
3
Sites
26
Density
4.8050
g/cm³
Volume
802.17
ų
Cell a
4.5941
Å
Cell b
12.1840
Å
Cell c
14.3310
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pbam
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oP
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 |
|---|---|---|---|
| 9.53 | 9.2826 | 3.3 | (0,1,1) |
| 12.35 | 7.1655 | 9.2 | (0,0,2) |
| 14.34 | 6.1766 | 3.8 | (0,1,2) |
| 14.54 | 6.0920 | 1.2 | (0,2,0) |
| 15.81 | 5.6065 | 13.0 | (0,2,1) |
| 19.12 | 4.6413 | 12.9 | (0,2,2) |
| 19.32 | 4.5941 | 16.1 | (1,0,0) |
| 21.58 | 4.1174 | 22.4 | (1,1,1) |
| 22.76 | 3.9075 | 26.1 | (0,3,1) |
| 23.00 | 3.8675 | 1.3 | (1,0,2) |
| 23.67 | 3.7591 | 51.1 | (0,2,3) |
| 24.14 | 3.6862 | 82.0 | (1,1,2) |
| 24.27 | 3.6680 | 3.6 | (1,2,0) |
| 24.85 | 3.5828 | 1.1 | (0,0,4) |
| 25.06 | 3.5535 | 5.6 | (1,2,1) |
| 25.21 | 3.5333 | 2.1 | (0,3,2) |
| 25.92 | 3.4372 | 5.9 | (0,1,4) |
| 27.31 | 3.2651 | 7.4 | (1,2,2) |
| 27.92 | 3.1954 | 20.6 | (1,1,3) |
| 28.85 | 3.0942 | 16.8 | (0,3,3) |
| 28.91 | 3.0883 | 1.8 | (0,2,4) |
| 29.32 | 3.0460 | 11.3 | (0,4,0) |
| 29.99 | 2.9794 | 34.9 | (0,4,1) |
| 30.02 | 2.9765 | 31.0 | (1,3,1) |
Energy Properties
Formation Energy/atom
-0.83381
eV/atom
Energy/atom
-3.93538
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-18.9691
eV/atom
Volume/atom
30.85
ų
c/a Ratio
3.1195
Electronic Properties
Metallic
Non-metal
Band Gap
0.156
eV
Direct Gap
Yes
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
35.751
GPa
GVRH
19.610
GPa
Young's Modulus E
49.736
GPa
Poisson Ratio ν
0.268
Pugh Ratio K/G
1.823
Vickers Hardness Est.
2.649
GPa
Ductility
Brittle
Anisotropy
0.420
Lame λ
22.678
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Sb · 0.462
Element Family
PostTransition-Noble
Solute Fraction
0.538
Interstitial Fraction
0.000
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.4200
Homogeneous Poisson ν
0.2680
Debye Temperature
213.3
K
Sound Velocity
2,247.6
m/s
Homogeneity
0.2680
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-649479
Reference Citation
The crystal structure and related material properties of Ca5(InSb3)2 were obtained from the Materials Project database (MP-ID: mp-649479, 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_Ca5(InSb3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59407225
_cell_length_b 12.18399492
_cell_length_c 14.33104047
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca5(InSb3)2
_chemical_formula_sum 'Ca10 In4 Sb12'
_cell_volume 802.16785129
_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
Ca Ca0 1 -0.00000000 0.67758093 0.98607750 1.0
Ca Ca1 1 0.00000000 0.82241907 0.48607750 1.0
Ca Ca2 1 -0.00000000 0.40920732 0.74800690 1.0
Ca Ca3 1 -0.00000000 0.90920732 0.75199310 1.0
Ca Ca4 1 0.00000000 0.59079268 0.25199310 1.0
Ca Ca5 1 -0.00000000 0.17758093 0.51392250 1.0
Ca Ca6 1 -0.00000000 0.09079268 0.24800690 1.0
Ca Ca7 1 -0.00000000 -0.00000000 -0.00000000 1.0
Ca Ca8 1 0.00000000 0.32241907 0.01392250 1.0
Ca Ca9 1 -0.00000000 0.50000000 0.50000000 1.0
In In10 1 0.50000000 0.66349990 0.78666113 1.0
In In11 1 0.50000000 0.16349990 0.71333887 1.0
In In12 1 0.50000000 0.83650010 0.28666113 1.0
In In13 1 0.50000000 0.33650010 0.21333887 1.0
Sb Sb14 1 0.50000000 0.96358446 0.59544655 1.0
Sb Sb15 1 0.50000000 0.84916851 0.90648773 1.0
Sb Sb16 1 0.00000000 0.66190953 0.67120936 1.0
Sb Sb17 1 0.50000000 0.46358446 0.90455345 1.0
Sb Sb18 1 0.50000000 0.65083149 0.40648773 1.0
Sb Sb19 1 0.50000000 0.15083149 0.09351227 1.0
Sb Sb20 1 0.50000000 0.03641554 0.40455345 1.0
Sb Sb21 1 -0.00000000 0.16190953 0.82879064 1.0
Sb Sb22 1 -0.00000000 0.83809047 0.17120936 1.0
Sb Sb23 1 0.50000000 0.53641554 0.09544655 1.0
Sb Sb24 1 0.50000000 0.34916851 0.59351227 1.0
Sb Sb25 1 -0.00000000 0.33809047 0.32879064 1.0
