Basic Information
Formula
ZrHCl
MP-ID
mp-1024958
Elements
3
Sites
6
Density
4.3406
g/cm³
Volume
97.70
ų
Cell a
3.3592
Å
Cell b
3.3592
Å
Cell c
9.9971
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-3m1
Point Group
-3m
Crystal System
Trigonal
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 8.85 | 9.9971 | 65.6 | (0,0,0,1) |
| 17.74 | 4.9985 | 21.7 | (0,0,0,2) |
| 26.75 | 3.3324 | 8.6 | (0,0,0,3) |
| 30.73 | 2.9091 | 30.0 | (1,0,-1,0) |
| 32.04 | 2.7933 | 7.3 | (1,-1,0,1) |
| 32.04 | 2.7933 | 14.6 | (1,0,-1,1) |
| 35.71 | 2.5143 | 100.0 | (1,0,-1,2) |
| 35.93 | 2.4993 | 11.7 | (0,0,0,4) |
| 41.19 | 2.1915 | 9.7 | (1,0,-1,3) |
| 47.99 | 1.8957 | 29.1 | (1,0,-1,4) |
| 54.64 | 1.6796 | 14.1 | (2,-1,-1,0) |
| 54.64 | 1.6796 | 7.1 | (1,1,-2,0) |
| 55.12 | 1.6662 | 4.7 | (0,0,0,6) |
| 55.48 | 1.6564 | 2.8 | (2,-1,-1,1) |
| 55.48 | 1.6564 | 1.4 | (1,1,-2,1) |
| 55.79 | 1.6478 | 3.2 | (1,-1,0,5) |
| 55.79 | 1.6478 | 6.3 | (1,0,-1,5) |
| 57.92 | 1.5921 | 3.1 | (2,-1,-1,2) |
| 57.92 | 1.5921 | 1.6 | (1,1,-2,2) |
| 61.86 | 1.4999 | 3.7 | (2,-1,-1,3) |
| 61.86 | 1.4999 | 1.8 | (1,1,-2,3) |
| 64.01 | 1.4546 | 1.1 | (2,-2,0,0) |
| 64.01 | 1.4546 | 2.1 | (2,0,-2,0) |
| 64.44 | 1.4458 | 2.4 | (1,-1,0,6) |
Energy Properties
Formation Energy/atom
-1.22798
eV/atom
Energy/atom
-5.82512
eV/atom
Energy above Hull
0.1329
eV/atom
Uncorrected Energy
-5.6205
eV/atom
Volume/atom
16.28
ų
c/a Ratio
2.9760
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
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Zr · 0.333
Element Family
4d-TM
Solute Fraction
0.667
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0986
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.1339
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
58.133%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.7474
smaller = more stable mixing
VEC
3.333
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
1.0000
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1024958
Reference Citation
The crystal structure and related material properties of ZrHCl were obtained from the Materials Project database (MP-ID: mp-1024958, 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_ZrHCl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.35918874
_cell_length_b 3.35918874
_cell_length_c 9.99707500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001460
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrHCl
_chemical_formula_sum 'Zr2 H2 Cl2'
_cell_volume 97.69499841
_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 0.33333300 0.66666700 0.64913000 1.0
Zr Zr1 1 0.66666700 0.33333300 0.35087000 1.0
H H2 1 0.33333300 0.66666700 0.44390800 1.0
H H3 1 0.66666700 0.33333300 0.55609200 1.0
Cl Cl4 1 0.33333300 0.66666700 0.17420400 1.0
Cl Cl5 1 0.66666700 0.33333300 0.82579600 1.0
