Basic Information
Formula
Zr2FeH5
MP-ID
mp-643907
Elements
3
Sites
32
Density
6.0821
g/cm³
Volume
265.74
ų
Cell a
6.8565
Å
Cell b
6.8565
Å
Cell c
5.6527
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/ncc
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tP
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 23)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 25.99 | 3.4282 | 1.1 | (2,0,0) |
| 31.66 | 2.8264 | 10.7 | (0,0,2) |
| 33.24 | 2.6953 | 100.0 | (2,1,1) |
| 36.81 | 2.4417 | 22.8 | (1,1,2) |
| 37.09 | 2.4241 | 8.1 | (2,2,0) |
| 41.40 | 2.1808 | 26.5 | (2,0,2) |
| 41.66 | 2.1682 | 31.5 | (3,1,0) |
| 53.25 | 1.7203 | 2.3 | (3,1,2) |
| 56.98 | 1.6161 | 4.2 | (3,3,0) |
| 57.40 | 1.6054 | 20.5 | (2,1,3) |
| 57.79 | 1.5953 | 15.4 | (4,1,1) |
| 60.38 | 1.5332 | 5.1 | (4,2,0) |
| 63.47 | 1.4656 | 10.7 | (4,0,2) |
| 66.12 | 1.4132 | 4.6 | (0,0,4) |
| 66.67 | 1.4029 | 18.0 | (3,3,2) |
| 76.39 | 1.2468 | 6.4 | (4,1,3) |
| 76.73 | 1.2421 | 10.3 | (5,2,1) |
| 78.31 | 1.2209 | 1.5 | (2,2,4) |
| 78.82 | 1.2142 | 3.0 | (5,1,2) |
| 78.99 | 1.2121 | 1.5 | (4,4,0) |
| 81.26 | 1.1839 | 8.0 | (3,1,4) |
| 81.93 | 1.1759 | 2.5 | (5,3,0) |
| 84.85 | 1.1427 | 4.5 | (6,0,0) |
Energy Properties
Formation Energy/atom
-0.51234
eV/atom
Energy/atom
-5.83000
eV/atom
Energy above Hull
0.0056
eV/atom
Uncorrected Energy
-10.0556
eV/atom
Volume/atom
8.30
ų
c/a Ratio
0.8244
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
H · 0.625
Element Family
Alkali-AlkEarth
Solute Fraction
0.375
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9003
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.4847
J/mol·K
Ω Parameter
1.8374
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
85.000%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3698
smaller = more stable mixing
VEC
2.625
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-3.125
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8194
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-643907
Reference Citation
The crystal structure and related material properties of Zr2FeH5 were obtained from the Materials Project database (MP-ID: mp-643907, 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_Zr2FeH5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.85644789
_cell_length_b 6.85644789
_cell_length_c 5.65271636
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr2FeH5
_chemical_formula_sum 'Zr8 Fe4 H20'
_cell_volume 265.73915729
_cell_formula_units_Z 4
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 0.16108905 0.83891095 0.25000000 1.0
Zr Zr1 1 0.16108905 0.16108905 0.75000000 1.0
Zr Zr2 1 0.83891095 0.83891095 0.75000000 1.0
Zr Zr3 1 0.83891095 0.16108905 0.25000000 1.0
Zr Zr4 1 0.33891095 0.66108905 0.75000000 1.0
Zr Zr5 1 0.33891095 0.33891095 0.25000000 1.0
Zr Zr6 1 0.66108905 0.66108905 0.25000000 1.0
Zr Zr7 1 0.66108905 0.33891095 0.75000000 1.0
Fe Fe8 1 -0.00000000 0.50000000 0.48581701 1.0
Fe Fe9 1 -0.00000000 0.50000000 0.98581701 1.0
Fe Fe10 1 0.50000000 -0.00000000 0.51418299 1.0
Fe Fe11 1 0.50000000 -0.00000000 0.01418299 1.0
H H12 1 0.50000000 0.50000000 0.50000000 1.0
H H13 1 0.50000000 0.50000000 -0.00000000 1.0
H H14 1 -0.00000000 -0.00000000 -0.00000000 1.0
H H15 1 -0.00000000 -0.00000000 0.50000000 1.0
H H16 1 0.78793904 0.41624163 0.43066292 1.0
H H17 1 0.78793904 0.58375837 0.93066292 1.0
H H18 1 0.21206096 0.41624163 0.93066292 1.0
H H19 1 0.21206096 0.58375837 0.43066292 1.0
H H20 1 0.91624163 0.28793904 0.93066292 1.0
H H21 1 0.91624163 0.71206096 0.43066292 1.0
H H22 1 0.08375837 0.28793904 0.43066292 1.0
H H23 1 0.08375837 0.71206096 0.93066292 1.0
H H24 1 0.71206096 0.08375837 0.56933708 1.0
H H25 1 0.71206096 0.91624163 0.06933708 1.0
H H26 1 0.28793904 0.08375837 0.06933708 1.0
H H27 1 0.28793904 0.91624163 0.56933708 1.0
H H28 1 0.58375837 0.21206096 0.06933708 1.0
H H29 1 0.58375837 0.78793904 0.56933708 1.0
H H30 1 0.41624163 0.21206096 0.56933708 1.0
H H31 1 0.41624163 0.78793904 0.06933708 1.0
