Basic Information
Formula
Zr2Sb
MP-ID
mp-31379
Elements
2
Sites
6
Density
7.4077
g/cm³
Volume
136.39
ų
Cell a
4.1322
Å
Cell b
4.1322
Å
Cell c
8.5051
Å
α Angle
104.06
°
β Angle
104.06
°
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 |
|---|---|---|---|
| 11.08 | 7.9874 | 5.1 | (0,0,1) |
| 22.22 | 4.0005 | 20.7 | (1,0,0) |
| 22.26 | 3.9937 | 7.2 | (0,0,2) |
| 27.32 | 3.2646 | 1.0 | (0,1,1) |
| 30.60 | 2.9219 | 25.2 | (1,-1,0) |
| 30.60 | 2.9219 | 25.2 | (1,1,-1) |
| 32.63 | 2.7441 | 84.7 | (1,-1,1) |
| 32.63 | 2.7441 | 84.7 | (1,1,0) |
| 33.66 | 2.6625 | 75.0 | (0,0,3) |
| 35.52 | 2.5276 | 30.1 | (1,0,2) |
| 35.52 | 2.5276 | 30.1 | (1,0,-3) |
| 38.16 | 2.3582 | 100.0 | (1,-1,2) |
| 38.16 | 2.3582 | 50.0 | (1,1,1) |
| 38.16 | 2.3582 | 50.0 | (1,1,-3) |
| 43.82 | 2.0661 | 59.7 | (2,0,-1) |
| 43.82 | 2.0661 | 59.7 | (0,2,-1) |
| 45.40 | 1.9977 | 7.5 | (1,0,3) |
| 45.40 | 1.9977 | 22.5 | (0,1,3) |
| 45.42 | 1.9969 | 6.4 | (0,0,4) |
| 46.12 | 1.9680 | 2.8 | (1,-1,3) |
| 46.12 | 1.9680 | 1.4 | (1,1,2) |
| 46.12 | 1.9680 | 1.4 | (1,1,-4) |
| 49.66 | 1.8357 | 2.4 | (2,-1,0) |
| 49.66 | 1.8357 | 1.8 | (2,1,-2) |
Energy Properties
Formation Energy/atom
-0.74136
eV/atom
Energy/atom
-24.47666
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-24.4767
eV/atom
Volume/atom
22.73
ų
c/a Ratio
2.0583
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
106.569
GPa
GVRH
29.962
GPa
Young's Modulus E
82.184
GPa
Poisson Ratio ν
0.371
Pugh Ratio K/G
3.557
Vickers Hardness Est.
0.312
GPa
Ductility
Brittle
Anisotropy
2.401
Lame λ
86.594
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Zr · 0.667
Element Family
4d-TM
Solute Fraction
0.333
Interstitial Fraction
0.000
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
2.4010
Homogeneous Poisson ν
0.3710
Debye Temperature
238.3
K
Sound Velocity
2,267.8
m/s
Homogeneity
0.3710
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-31379
Reference Citation
The crystal structure and related material properties of Zr2Sb were obtained from the Materials Project database (MP-ID: mp-31379, 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_Zr2Sb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13219111
_cell_length_b 4.13219019
_cell_length_c 8.50509699
_cell_angle_alpha 104.05918983
_cell_angle_beta 104.05918809
_cell_angle_gamma 90.00002540
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr2Sb
_chemical_formula_sum 'Zr4 Sb2'
_cell_volume 136.38552488
_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
Zr Zr0 1 0.50000000 -0.00000000 0.00000000 1.0
Zr Zr1 1 -0.00000000 0.50000000 0.00000000 1.0
Zr Zr2 1 0.32241535 0.32241535 0.64483070 1.0
Zr Zr3 1 0.67758465 0.67758465 0.35516930 1.0
Sb Sb4 1 0.13834435 0.13834435 0.27668870 1.0
Sb Sb5 1 0.86165565 0.86165565 0.72331130 1.0
