Basic Information
Formula
BaH2O3
MP-ID
mp-642649
Elements
3
Sites
12
Density
3.7696
g/cm³
Volume
165.05
ų
Cell a
4.0101
Å
Cell b
6.2453
Å
Cell c
6.9793
Å
α Angle
70.78
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P2_1/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mP
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 |
|---|---|---|---|
| 13.44 | 6.5904 | 21.3 | (0,0,1) |
| 15.02 | 5.8973 | 91.3 | (0,1,0) |
| 16.55 | 5.3575 | 51.0 | (0,1,1) |
| 23.32 | 3.8148 | 45.4 | (0,1,-1) |
| 26.01 | 3.4258 | 100.0 | (1,0,1) |
| 26.28 | 3.3908 | 32.1 | (0,1,2) |
| 26.89 | 3.3161 | 56.3 | (1,1,0) |
| 27.06 | 3.2952 | 43.1 | (0,0,2) |
| 27.79 | 3.2104 | 65.0 | (1,1,1) |
| 28.81 | 3.0984 | 44.8 | (0,2,1) |
| 30.31 | 2.9486 | 11.6 | (0,2,0) |
| 32.39 | 2.7640 | 2.3 | (1,1,-1) |
| 33.45 | 2.6787 | 3.5 | (0,2,2) |
| 34.64 | 2.5893 | 29.1 | (1,1,2) |
| 35.25 | 2.5459 | 25.7 | (1,0,2) |
| 35.30 | 2.5423 | 4.8 | (0,1,-2) |
| 36.65 | 2.4518 | 3.4 | (1,2,1) |
| 37.28 | 2.4118 | 21.6 | (0,2,-1) |
| 37.87 | 2.3756 | 64.1 | (1,2,0) |
| 40.50 | 2.2275 | 53.1 | (1,2,2) |
| 41.09 | 2.1968 | 17.6 | (0,0,3) |
| 42.08 | 2.1471 | 43.0 | (1,1,-2) |
| 42.46 | 2.1291 | 11.4 | (0,2,3) |
| 43.50 | 2.0807 | 3.4 | (0,3,1) |
Energy Properties
Formation Energy/atom
-1.46880
eV/atom
Energy/atom
-5.39433
eV/atom
Energy above Hull
0.2818
eV/atom
Uncorrected Energy
-5.0508
eV/atom
Volume/atom
13.75
ų
c/a Ratio
1.7404
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
3.9992
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.024230
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0114
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.4088
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
87.503%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9452
smaller = more stable mixing
VEC
2.667
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9206
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-642649
Reference Citation
The crystal structure and related material properties of BaH2O3 were obtained from the Materials Project database (MP-ID: mp-642649, 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_BaH2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01011200
_cell_length_b 6.24527400
_cell_length_c 6.97928853
_cell_angle_alpha 70.78312804
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaH2O3
_chemical_formula_sum 'Ba2 H4 O6'
_cell_volume 165.05158836
_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 0.25000000 0.85355700 0.29257100 1.0
Ba Ba1 1 0.75000000 0.14644300 0.70742900 1.0
H H2 1 0.75000000 0.63100500 0.05839900 1.0
H H3 1 0.25000000 0.36899500 0.94160100 1.0
H H4 1 0.75000000 0.26638200 0.16322300 1.0
H H5 1 0.25000000 0.73361800 0.83677700 1.0
O O6 1 0.75000000 0.64990300 0.61710800 1.0
O O7 1 0.25000000 0.35009700 0.38289200 1.0
O O8 1 0.75000000 0.78723300 0.05615500 1.0
O O9 1 0.25000000 0.21276700 0.94384500 1.0
O O10 1 0.75000000 0.16888500 0.30558700 1.0
O O11 1 0.25000000 0.83111500 0.69441300 1.0
