Basic Information
Formula
Ba2CuH6
MP-ID
mp-1022726
Elements
3
Sites
18
Density
4.5496
g/cm³
Volume
251.29
ų
Cell a
7.8893
Å
Cell b
7.8893
Å
Cell c
5.8558
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
136.41
°
Space Group
Cmce
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oC
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 |
|---|---|---|---|
| 22.31 | 3.9854 | 16.7 | (1,0,1) |
| 24.30 | 3.6627 | 11.0 | (2,-2,0) |
| 28.25 | 3.1586 | 100.0 | (2,-1,1) |
| 30.52 | 2.9291 | 24.2 | (1,1,0) |
| 30.53 | 2.9279 | 24.2 | (0,0,2) |
| 36.81 | 2.4418 | 6.7 | (3,-3,0) |
| 37.60 | 2.3920 | 9.0 | (3,-2,1) |
| 39.39 | 2.2876 | 7.0 | (3,-1,0) |
| 39.40 | 2.2870 | 7.0 | (2,-2,2) |
| 43.71 | 2.0708 | 18.8 | (1,1,2) |
| 48.54 | 1.8756 | 6.0 | (4,-2,0) |
| 48.55 | 1.8752 | 6.0 | (3,-3,2) |
| 48.75 | 1.8680 | 8.9 | (4,-3,1) |
| 49.60 | 1.8378 | 2.1 | (2,1,1) |
| 49.62 | 1.8372 | 2.1 | (1,0,3) |
| 49.79 | 1.8313 | 3.4 | (4,-4,0) |
| 50.64 | 1.8026 | 6.1 | (3,-1,2) |
| 52.86 | 1.7321 | 17.0 | (3,0,1) |
| 52.88 | 1.7315 | 17.0 | (2,-1,3) |
| 58.44 | 1.5793 | 6.8 | (4,-2,2) |
| 58.99 | 1.5658 | 2.3 | (4,-1,1) |
| 59.01 | 1.5654 | 2.3 | (3,-2,3) |
| 59.53 | 1.5528 | 3.8 | (5,-3,0) |
| 59.54 | 1.5526 | 3.8 | (4,-4,2) |
Energy Properties
Formation Energy/atom
-0.41174
eV/atom
Energy/atom
-3.55709
eV/atom
Energy above Hull
0.0235
eV/atom
Uncorrected Energy
-3.4378
eV/atom
Volume/atom
13.96
ų
c/a Ratio
0.7422
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
KVRH
30.978
GPa
GVRH
23.505
GPa
Young's Modulus E
56.280
GPa
Poisson Ratio ν
0.197
Pugh Ratio K/G
1.318
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
0.406
Lame λ
15.308
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
H · 0.667
Element Family
Alkali-AlkEarth
Solute Fraction
0.333
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8487
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.0560
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
101.064%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5349
smaller = more stable mixing
VEC
2.333
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7725
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1022726
Reference Citation
The crystal structure and related material properties of Ba2CuH6 were obtained from the Materials Project database (MP-ID: mp-1022726, 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_Ba2CuH6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.88925981
_cell_length_b 7.88925981
_cell_length_c 5.85575800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 136.41056466
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba2CuH6
_chemical_formula_sum 'Ba4 Cu2 H12'
_cell_volume 251.29340553
_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
Ba Ba0 1 0.35816900 0.64183100 0.00000000 1.0
Ba Ba1 1 0.85816900 0.14183100 0.50000000 1.0
Ba Ba2 1 0.64183100 0.35816900 0.00000000 1.0
Ba Ba3 1 0.14183100 0.85816900 0.50000000 1.0
Cu Cu4 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu5 1 0.50000000 0.50000000 0.50000000 1.0
H H6 1 0.00027000 0.50027000 0.25000000 1.0
H H7 1 0.49973000 0.99973000 0.75000000 1.0
H H8 1 0.99973000 0.49973000 0.75000000 1.0
H H9 1 0.50027000 0.00027000 0.25000000 1.0
H H10 1 0.10898000 0.89102000 0.00000000 1.0
H H11 1 0.60898000 0.39102000 0.50000000 1.0
H H12 1 0.89102000 0.10898000 0.00000000 1.0
H H13 1 0.39102000 0.60898000 0.50000000 1.0
H H14 1 0.79185000 0.79185000 0.20705600 1.0
H H15 1 0.20815000 0.20815000 0.79294400 1.0
H H16 1 0.70815000 0.70815000 0.70705600 1.0
H H17 1 0.29185000 0.29185000 0.29294400 1.0
