Basic Information
Formula
Zr2HBr2
MP-ID
mp-642803
Elements
3
Sites
10
Density
5.3621
g/cm³
Volume
212.61
ų
Cell a
10.3756
Å
Cell b
10.3756
Å
Cell c
5.9762
Å
α Angle
80.13
°
β Angle
80.13
°
γ Angle
19.61
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mC
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 8.78 | 10.0682 | 39.6 | (1,1,0) |
| 17.62 | 5.0341 | 28.5 | (2,2,0) |
| 29.42 | 3.0359 | 18.2 | (1,0,1) |
| 30.12 | 2.9668 | 22.3 | (1,1,2) |
| 30.22 | 2.9570 | 3.3 | (1,0,-1) |
| 32.46 | 2.7580 | 25.8 | (2,2,2) |
| 33.17 | 2.7007 | 7.6 | (1,1,-2) |
| 33.53 | 2.6729 | 100.0 | (2,1,-1) |
| 35.45 | 2.5323 | 28.3 | (3,2,1) |
| 35.67 | 2.5170 | 14.0 | (4,4,0) |
| 36.96 | 2.4322 | 10.0 | (3,3,2) |
| 38.76 | 2.3230 | 2.6 | (3,2,-1) |
| 41.30 | 2.1860 | 27.8 | (4,3,1) |
| 43.03 | 2.1019 | 7.5 | (4,4,2) |
| 44.33 | 2.0433 | 22.2 | (3,3,-2) |
| 45.02 | 2.0136 | 11.6 | (5,5,0) |
| 45.38 | 1.9985 | 4.3 | (4,3,-1) |
| 48.36 | 1.8821 | 8.1 | (5,4,1) |
| 51.74 | 1.7668 | 14.2 | (1,-1,0) |
| 52.88 | 1.7313 | 11.8 | (1,0,3) |
| 53.06 | 1.7259 | 7.5 | (2,1,3) |
| 54.37 | 1.6873 | 8.2 | (1,0,-3) |
| 54.70 | 1.6780 | 2.4 | (6,6,0) |
| 54.90 | 1.6723 | 7.3 | (3,2,3) |
Energy Properties
Formation Energy/atom
-1.13625
eV/atom
Energy/atom
-5.88914
eV/atom
Energy above Hull
0.0595
eV/atom
Uncorrected Energy
-5.6755
eV/atom
Volume/atom
21.26
ų
c/a Ratio
0.5760
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0001
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 · 0.400
Element Family
4d-TM
Solute Fraction
0.600
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0549
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.7706
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
42.865%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.7293
smaller = more stable mixing
VEC
3.800
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9602
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-642803
Reference Citation
The crystal structure and related material properties of Zr2HBr2 were obtained from the Materials Project database (MP-ID: mp-642803, 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_Zr2HBr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.37559352
_cell_length_b 10.37559352
_cell_length_c 5.97616690
_cell_angle_alpha 80.12873852
_cell_angle_beta 80.12873852
_cell_angle_gamma 19.60809688
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr2HBr2
_chemical_formula_sum 'Zr4 H2 Br4'
_cell_volume 212.60659207
_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 0.18678900 0.18678900 0.04896000 1.0
Zr Zr1 1 0.81321100 0.81321100 0.95104000 1.0
Zr Zr2 1 0.31560500 0.31560500 0.45031700 1.0
Zr Zr3 1 0.68439500 0.68439500 0.54968300 1.0
H H4 1 0.21810700 0.21810700 0.38224000 1.0
H H5 1 0.78189300 0.78189300 0.61776000 1.0
Br Br6 1 0.09280500 0.09280500 0.77305100 1.0
Br Br7 1 0.90719500 0.90719500 0.22694900 1.0
Br Br8 1 0.40937900 0.40937900 0.72581500 1.0
Br Br9 1 0.59062100 0.59062100 0.27418500 1.0
