Basic Information
Formula
BaH2O3
MP-ID
mp-642653
Elements
3
Sites
12
Density
3.7136
g/cm³
Volume
167.54
ų
Cell a
4.0244
Å
Cell b
6.1465
Å
Cell c
6.7733
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pmc2_1
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oP
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 |
|---|---|---|---|
| 14.41 | 6.1465 | 37.8 | (0,1,0) |
| 19.50 | 4.5517 | 100.0 | (0,1,1) |
| 22.09 | 4.0244 | 50.9 | (1,0,0) |
| 26.32 | 3.3867 | 50.5 | (0,0,2) |
| 26.47 | 3.3669 | 20.7 | (1,1,0) |
| 29.06 | 3.0732 | 4.6 | (0,2,0) |
| 29.63 | 3.0149 | 71.5 | (1,1,1) |
| 30.13 | 2.9662 | 4.1 | (0,1,2) |
| 31.98 | 2.7986 | 42.5 | (0,2,1) |
| 34.62 | 2.5912 | 47.1 | (1,0,2) |
| 36.80 | 2.4425 | 22.9 | (1,2,0) |
| 37.67 | 2.3877 | 36.7 | (1,1,2) |
| 39.21 | 2.2977 | 58.7 | (1,2,1) |
| 39.60 | 2.2759 | 7.3 | (0,2,2) |
| 42.66 | 2.1193 | 21.1 | (0,1,3) |
| 44.21 | 2.0488 | 9.9 | (0,3,0) |
| 45.06 | 2.0122 | 18.0 | (2,0,0) |
| 45.80 | 1.9810 | 10.8 | (1,2,2) |
| 47.55 | 1.9123 | 4.2 | (2,1,0) |
| 48.55 | 1.8752 | 23.7 | (1,1,3) |
| 49.53 | 1.8404 | 19.1 | (2,1,1) |
| 49.95 | 1.8258 | 11.8 | (1,3,0) |
| 50.14 | 1.8195 | 11.2 | (0,2,3) |
| 52.18 | 1.7530 | 16.3 | (0,3,2) |
Energy Properties
Formation Energy/atom
-1.42910
eV/atom
Energy/atom
-5.35463
eV/atom
Energy above Hull
0.3215
eV/atom
Uncorrected Energy
-5.0111
eV/atom
Volume/atom
13.96
ų
c/a Ratio
1.6831
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
3.9995
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.023870
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.238
Family
O-rich Multi-Component
Matrix Element
O · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-642653
Reference Citation
The crystal structure and related material properties of BaH2O3 were obtained from the Materials Project database (MP-ID: mp-642653, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_BaH2O3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.02436300
_cell_length_b 6.14645500
_cell_length_c 6.77330000
_cell_angle_alpha 90.00000000
_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 167.54140975
_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 0.00000000 0.16386700 0.74516000 1.0
Ba Ba1 1 0.00000000 0.83613300 0.24516000 1.0
H H2 1 0.20574100 0.63168500 0.80062800 1.0
H H3 1 0.79425900 0.63168500 0.80062800 1.0
H H4 1 0.79425900 0.36831500 0.30062800 1.0
H H5 1 0.20574100 0.36831500 0.30062800 1.0
O O6 1 0.00000000 0.71732600 0.84659000 1.0
O O7 1 0.00000000 0.28267400 0.34659000 1.0
O O8 1 0.50000000 0.47146800 0.74154100 1.0
O O9 1 0.50000000 0.52853200 0.24154100 1.0
O O10 1 0.50000000 0.94308400 0.52251100 1.0
O O11 1 0.50000000 0.05691600 0.02251100 1.0
