Ba3H
Traditional Materials TRAMP-ID: mp-1183347 · Space group: P6_3/mmc (#194)
Basic Information
Formula
Ba3H
MP-ID
mp-1183347
Elements
2
Sites
8
Density
3.4267
g/cm³
Volume
400.26
ų
Cell a
8.2131
Å
Cell b
8.2131
Å
Cell c
6.8517
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
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 |
|---|---|---|---|
| 12.44 | 7.1127 | 10.1 | (1,0,-1,0) |
| 17.98 | 4.9346 | 34.0 | (1,0,-1,1) |
| 21.64 | 4.1065 | 13.8 | (2,-1,-1,0) |
| 25.04 | 3.5564 | 22.6 | (2,0,-2,0) |
| 26.01 | 3.4258 | 27.5 | (0,0,0,2) |
| 28.27 | 3.1565 | 100.0 | (2,0,-2,1) |
| 28.93 | 3.0865 | 2.8 | (1,0,-1,2) |
| 33.33 | 2.6884 | 3.2 | (3,-1,-2,0) |
| 34.08 | 2.6306 | 8.7 | (2,-1,-1,2) |
| 35.88 | 2.5026 | 10.1 | (3,-1,-2,1) |
| 36.41 | 2.4673 | 16.9 | (2,0,-2,2) |
| 37.95 | 2.3709 | 3.3 | (3,0,-3,0) |
| 41.53 | 2.1745 | 4.0 | (1,0,-1,3) |
| 42.76 | 2.1149 | 2.2 | (3,-1,-2,2) |
| 42.76 | 2.1149 | 1.1 | (2,1,-3,2) |
| 44.11 | 2.0533 | 19.5 | (4,-2,-2,0) |
| 46.59 | 1.9496 | 3.6 | (3,0,-3,2) |
| 47.30 | 1.9217 | 23.8 | (2,0,-2,3) |
| 47.99 | 1.8957 | 5.2 | (4,-1,-3,1) |
| 51.39 | 1.7782 | 3.1 | (4,0,-4,0) |
| 51.92 | 1.7612 | 24.0 | (4,-2,-2,2) |
| 52.58 | 1.7406 | 3.3 | (3,-1,-2,3) |
| 53.22 | 1.7212 | 16.7 | (4,0,-4,1) |
| 53.50 | 1.7129 | 3.7 | (0,0,0,4) |
Energy Properties
Formation Energy/atom
0.44077
eV/atom
Energy/atom
-1.84726
eV/atom
Energy above Hull
0.6676
eV/atom
Uncorrected Energy
-1.8025
eV/atom
Volume/atom
50.03
ų
c/a Ratio
0.8342
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.6082
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.001520
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ba · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.441
Family
Binary Alloy
Matrix Element
Ba · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1183347
Reference Citation
The crystal structure and related material properties of Ba3H were obtained from the Materials Project database (MP-ID: mp-1183347, 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_Ba3H
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.21307424
_cell_length_b 8.21307424
_cell_length_c 6.85165400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000190
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3H
_chemical_formula_sum 'Ba6 H2'
_cell_volume 400.25571677
_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 0.16872800 0.33745700 0.25000000 1.0
Ba Ba1 1 0.66254300 0.83127200 0.25000000 1.0
Ba Ba2 1 0.16872800 0.83127200 0.25000000 1.0
Ba Ba3 1 0.83127200 0.66254300 0.75000000 1.0
Ba Ba4 1 0.33745700 0.16872800 0.75000000 1.0
Ba Ba5 1 0.83127200 0.16872800 0.75000000 1.0
H H6 1 0.33333300 0.66666700 0.75000000 1.0
H H7 1 0.66666700 0.33333300 0.25000000 1.0
