ZrSb2

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-979 · Space group: Pnnm (#58)

Materials Project API

Basic Information

Formula

ZrSb2

MP-ID

mp-979

Elements

Sites

Density

7.4716

g/cm³

Volume

595.17

Å³

Cell a

3.9340

Cell b

10.0503

Cell c

15.0530

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnnm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
10.58	8.3585	3.3	(0,1,1)
11.76	7.5265	1.7	(0,0,2)
14.70	6.0244	4.0	(0,1,2)
19.78	4.4893	2.6	(0,1,3)
23.64	3.7633	1.6	(0,0,4)
24.30	3.6634	1.1	(1,1,0)
25.08	3.5507	3.7	(0,2,3)
25.27	3.5243	3.1	(0,1,4)
27.07	3.2939	1.1	(1,1,2)
27.27	3.2701	20.2	(0,3,1)
28.84	3.0959	16.1	(1,0,3)
29.18	3.0606	1.1	(0,3,2)
29.44	3.0341	75.7	(1,2,1)
29.66	3.0122	1.9	(0,2,4)
30.21	2.9587	21.1	(1,1,3)
31.01	2.8840	4.6	(0,1,5)
31.22	2.8646	43.3	(1,2,2)
32.13	2.7862	41.4	(0,3,3)
34.01	2.6358	19.6	(1,2,3)
34.16	2.6250	83.3	(1,1,4)
34.74	2.5826	24.0	(0,2,5)
35.70	2.5148	25.0	(1,3,1)
35.74	2.5126	1.1	(0,4,0)
35.89	2.5023	17.4	(0,3,4)

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Energy Properties

Formation Energy/atom

-0.63153

eV/atom

Energy/atom

-25.35233

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.3523

eV/atom

Volume/atom

24.80

Å³

c/a Ratio

3.8264

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

81.547

GPa

G_VRH

49.955

GPa

Young's Modulus E

124.452

GPa

Poisson Ratio ν

0.246

Pugh Ratio K/G

1.632

Vickers Hardness Est.

8.109

GPa

Ductility

Ductile

Anisotropy

0.125

Lame λ

48.244

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sb · 0.667

Element Family

N/A

Solute Fraction

0.333

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.703

Family

Binary Alloy

Matrix Element

Sb · 0.667

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.1250

Homogeneous Poisson ν

0.2460

Debye Temperature

292.8

Sound Velocity

2,869.2

m/s

Homogeneity

0.2460

Related Tasks

Related computation task IDs (5)

aaadpfgt aaadwfgr aaaelgbx aaaeslsp aaafxbdm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-979

Reference Citation

The crystal structure and related material properties of ZrSb2 were obtained from the Materials Project database (MP-ID: mp-979, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_ZrSb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.93402915
_cell_length_b   10.05032662
_cell_length_c   15.05298149
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrSb2
_chemical_formula_sum   'Zr8 Sb16'
_cell_volume   595.16896523
_cell_formula_units_Z   8
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  0.66895404  0.99302553  1.0
  Zr  Zr1  1  0.50000000  0.33104596  0.00697447  1.0
  Zr  Zr2  1  0.00000000  0.16895404  0.50697447  1.0
  Zr  Zr3  1  -0.00000000  0.83104596  0.49302553  1.0
  Zr  Zr4  1  0.00000000  0.97989476  0.74890132  1.0
  Zr  Zr5  1  -0.00000000  0.02010524  0.25109868  1.0
  Zr  Zr6  1  0.50000000  0.47989476  0.75109868  1.0
  Zr  Zr7  1  0.50000000  0.52010524  0.24890132  1.0
  Sb  Sb8  1  0.00000000  0.88349731  0.94179344  1.0
  Sb  Sb9  1  0.00000000  0.11650269  0.05820656  1.0
  Sb  Sb10  1  0.50000000  0.38349731  0.55820656  1.0
  Sb  Sb11  1  0.50000000  0.61650269  0.44179344  1.0
  Sb  Sb12  1  0.00000000  0.66279129  0.65910162  1.0
  Sb  Sb13  1  0.00000000  0.33720871  0.34089838  1.0
  Sb  Sb14  1  0.50000000  0.16279129  0.84089838  1.0
  Sb  Sb15  1  0.50000000  0.83720871  0.15910162  1.0
  Sb  Sb16  1  0.50000000  0.77131318  0.80211589  1.0
  Sb  Sb17  1  0.50000000  0.22868682  0.19788411  1.0
  Sb  Sb18  1  -0.00000000  0.27131318  0.69788411  1.0
  Sb  Sb19  1  -0.00000000  0.72868682  0.30211589  1.0
  Sb  Sb20  1  0.50000000  0.98804509  0.60244193  1.0
  Sb  Sb21  1  0.50000000  0.01195491  0.39755807  1.0
  Sb  Sb22  1  -0.00000000  0.48804509  0.89755807  1.0
  Sb  Sb23  1  0.00000000  0.51195491  0.10244193  1.0

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