ZnH
Traditional Materials TRAMP-ID: mp-971820 · Space group: P6_3mc (#186)
Basic Information
Formula
ZnH
MP-ID
mp-971820
Elements
2
Sites
4
Density
5.3336
g/cm³
Volume
41.36
ų
Cell a
2.6926
Å
Cell b
2.6926
Å
Cell c
6.5865
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3mc
Point Group
6mm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 18)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 27.08 | 3.2932 | 65.8 | (0,0,0,2) |
| 38.61 | 2.3319 | 20.7 | (1,0,-1,0) |
| 41.06 | 2.1982 | 100.0 | (1,0,-1,1) |
| 47.79 | 1.9031 | 13.8 | (1,0,-1,2) |
| 47.79 | 1.9031 | 6.9 | (1,-1,0,2) |
| 55.83 | 1.6466 | 8.8 | (0,0,0,4) |
| 57.67 | 1.5985 | 23.7 | (1,0,-1,3) |
| 57.67 | 1.5985 | 11.8 | (1,-1,0,3) |
| 69.87 | 1.3463 | 4.3 | (1,1,-2,0) |
| 69.87 | 1.3463 | 8.6 | (2,-1,-1,0) |
| 69.94 | 1.3451 | 6.4 | (1,0,-1,4) |
| 76.43 | 1.2462 | 19.0 | (2,-1,-1,2) |
| 82.78 | 1.1659 | 1.3 | (2,0,-2,0) |
| 84.36 | 1.1481 | 7.4 | (2,0,-2,1) |
| 84.36 | 1.1481 | 3.7 | (2,-2,0,1) |
| 84.47 | 1.1469 | 10.9 | (1,0,-1,5) |
| 89.08 | 1.0991 | 3.2 | (2,0,-2,2) |
| 89.22 | 1.0977 | 2.1 | (0,0,0,6) |
Energy Properties
Formation Energy/atom
0.32673
eV/atom
Energy/atom
-5.85612
eV/atom
Energy above Hull
0.3267
eV/atom
Uncorrected Energy
-1.9100
eV/atom
Volume/atom
10.34
ų
c/a Ratio
2.4461
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Zn · 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
0.509
Family
Zn-based Alloy
Matrix Element
Zn · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-971820
Reference Citation
The crystal structure and related material properties of ZnH were obtained from the Materials Project database (MP-ID: mp-971820, 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_ZnH
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.69262778
_cell_length_b 2.69262778
_cell_length_c 6.58646900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999466
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnH
_chemical_formula_sum 'Zn2 H2'
_cell_volume 41.35575485
_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
Zn Zn0 1 0.66666700 0.33333300 0.82363100 1.0
Zn Zn1 1 0.33333300 0.66666700 0.32363100 1.0
H H2 1 0.33333300 0.66666700 0.05137000 1.0
H H3 1 0.66666700 0.33333300 0.55137000 1.0
