ZrH
Traditional Materials TRAMP-ID: mp-632219 · Space group: I-4m2 (#119)
Basic Information
Formula
ZrH
MP-ID
mp-632219
Elements
2
Sites
2
Density
5.6573
g/cm³
Volume
27.07
ų
Cell a
3.4172
Å
Cell b
3.4172
Å
Cell c
3.4172
Å
α Angle
122.49
°
β Angle
122.49
°
γ Angle
85.74
°
Space Group
I-4m2
Point Group
-42m
Crystal System
Tetragonal
Bravais Lattice
tI
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 12)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 32.58 | 2.7486 | 100.0 | (1,0,0) |
| 35.86 | 2.5044 | 18.6 | (1,1,-1) |
| 38.73 | 2.3248 | 29.9 | (0,0,1) |
| 53.80 | 1.7039 | 23.6 | (1,1,0) |
| 55.93 | 1.6439 | 10.4 | (1,-1,1) |
| 62.38 | 1.4887 | 14.6 | (2,1,-1) |
| 66.25 | 1.4108 | 24.2 | (1,0,1) |
| 68.24 | 1.3743 | 10.9 | (2,0,0) |
| 76.00 | 1.2522 | 2.0 | (2,2,-2) |
| 83.09 | 1.1624 | 3.2 | (0,0,2) |
| 88.64 | 1.1035 | 11.0 | (2,1,0) |
| 88.74 | 1.1025 | 5.5 | (2,2,-1) |
Energy Properties
Formation Energy/atom
-0.39526
eV/atom
Energy/atom
-13.49771
eV/atom
Energy above Hull
0.0963
eV/atom
Uncorrected Energy
-6.2868
eV/atom
Volume/atom
13.54
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0043
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000160
μB/ų
Elastic Properties
KVRH
112.984
GPa
GVRH
169.416
GPa
Young's Modulus E
338.872
GPa
Poisson Ratio ν
0.000
Pugh Ratio K/G
0.667
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
-4.256
Lame λ
0.040
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Zr · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.645
Family
Zr-based Alloy
Matrix Element
Zr · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-632219
Reference Citation
The crystal structure and related material properties of ZrH were obtained from the Materials Project database (MP-ID: mp-632219, 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_ZrH
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.41714521
_cell_length_b 3.41714521
_cell_length_c 3.41714521
_cell_angle_alpha 122.48854272
_cell_angle_beta 122.48854272
_cell_angle_gamma 85.74118633
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrH
_chemical_formula_sum 'Zr1 H1'
_cell_volume 27.07188714
_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
Zr Zr0 1 0.00000000 0.00000000 0.00000000 1.0
H H1 1 0.75000000 0.25000000 0.50000000 1.0
