Basic Information
Formula
Ca2Sb
MP-ID
mp-9925
Elements
2
Sites
6
Density
3.5312
g/cm³
Volume
189.90
ų
Cell a
4.7567
Å
Cell b
4.7567
Å
Cell c
9.0421
Å
α Angle
105.25
°
β Angle
105.25
°
γ Angle
90.00
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tI
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 |
|---|---|---|---|
| 19.40 | 4.5765 | 94.4 | (1,0,0) |
| 19.40 | 4.5765 | 94.4 | (1,0,-1) |
| 21.17 | 4.1966 | 79.1 | (0,0,2) |
| 24.56 | 3.6241 | 49.5 | (1,0,1) |
| 24.56 | 3.6241 | 49.5 | (1,0,-2) |
| 26.50 | 3.3636 | 89.9 | (1,1,-1) |
| 26.50 | 3.3634 | 89.9 | (1,-1,0) |
| 28.59 | 3.1222 | 35.9 | (1,1,0) |
| 28.59 | 3.1222 | 36.0 | (1,1,-2) |
| 28.59 | 3.1220 | 35.9 | (1,-1,-1) |
| 28.59 | 3.1220 | 35.9 | (1,-1,1) |
| 31.99 | 2.7977 | 62.9 | (0,0,3) |
| 32.65 | 2.7429 | 50.5 | (1,0,2) |
| 32.65 | 2.7429 | 50.5 | (1,0,-3) |
| 34.16 | 2.6246 | 93.2 | (1,1,1) |
| 34.16 | 2.6246 | 93.2 | (1,1,-3) |
| 34.16 | 2.6245 | 93.2 | (1,-1,-2) |
| 34.16 | 2.6245 | 93.2 | (1,-1,2) |
| 37.83 | 2.3783 | 100.0 | (0,2,-1) |
| 37.83 | 2.3783 | 100.0 | (2,0,-1) |
| 42.01 | 2.1509 | 3.4 | (1,1,2) |
| 42.01 | 2.1509 | 3.4 | (1,1,-4) |
| 42.01 | 2.1509 | 3.4 | (1,-1,-3) |
| 42.01 | 2.1509 | 3.4 | (1,-1,3) |
Energy Properties
Formation Energy/atom
-0.94541
eV/atom
Energy/atom
-3.65881
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-14.3141
eV/atom
Volume/atom
31.65
ų
c/a Ratio
1.9009
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
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
34.964
GPa
GVRH
25.740
GPa
Young's Modulus E
62.004
GPa
Poisson Ratio ν
0.204
Pugh Ratio K/G
1.358
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
0.138
Lame λ
17.804
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ca · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.703
Family
Binary Alloy
Matrix Element
Ca · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-9925
Reference Citation
The crystal structure and related material properties of Ca2Sb were obtained from the Materials Project database (MP-ID: mp-9925, 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_Ca2Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75664642
_cell_length_b 4.75664697
_cell_length_c 9.04205147
_cell_angle_alpha 105.25041693
_cell_angle_beta 105.25043037
_cell_angle_gamma 89.99627535
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2Sb
_chemical_formula_sum 'Ca4 Sb2'
_cell_volume 189.90191034
_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 0.67030117 0.67030117 0.34061913 1.0
Ca Ca1 1 0.99481861 0.49481412 0.98961653 1.0
Ca Ca2 1 0.31931554 0.31931554 0.63860276 1.0
Ca Ca3 1 0.49481412 0.99481861 0.98961653 1.0
Sb Sb4 1 0.85943021 0.85943021 0.71886705 1.0
Sb Sb5 1 0.13022235 0.13022235 0.26047699 1.0
