Ba
Traditional Materials TRAMP-ID: mp-1008283 · Space group: P6/mmm (#191)
Basic Information
Formula
Ba
MP-ID
mp-1008283
Elements
1
Sites
2
Density
2.7522
g/cm³
Volume
165.71
ų
Cell a
3.9094
Å
Cell b
6.9961
Å
Cell c
6.9961
Å
α Angle
120.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P6/mmm
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 |
|---|---|---|---|
| 14.62 | 6.0588 | 92.0 | (0,1,-1,0) |
| 22.75 | 3.9094 | 44.0 | (1,0,-1,0) |
| 25.46 | 3.4980 | 100.0 | (0,1,-1,1) |
| 27.15 | 3.2849 | 42.6 | (1,1,-2,0) |
| 29.49 | 3.0294 | 17.2 | (0,2,-2,0) |
| 34.40 | 2.6068 | 91.3 | (1,1,-2,1) |
| 37.56 | 2.3946 | 17.9 | (1,2,-3,0) |
| 39.35 | 2.2900 | 2.6 | (0,2,-2,1) |
| 39.35 | 2.2900 | 13.1 | (0,1,-1,2) |
| 44.88 | 2.0196 | 14.3 | (0,3,-3,0) |
| 44.88 | 2.0196 | 7.1 | (0,3,-3,-3) |
| 45.93 | 1.9760 | 16.7 | (1,2,-3,1) |
| 45.93 | 1.9760 | 3.3 | (1,2,-3,-3) |
| 46.46 | 1.9547 | 6.5 | (2,0,-2,0) |
| 48.96 | 1.8603 | 2.8 | (2,1,-3,0) |
| 48.96 | 1.8603 | 5.5 | (2,0,-2,1) |
| 50.89 | 1.7943 | 19.7 | (1,3,-4,0) |
| 50.89 | 1.7943 | 9.9 | (1,3,-4,-3) |
| 52.31 | 1.7490 | 4.5 | (0,2,-2,2) |
| 52.31 | 1.7490 | 9.1 | (0,4,-4,-2) |
| 53.72 | 1.7064 | 25.2 | (2,1,-3,1) |
| 54.62 | 1.6804 | 5.0 | (0,1,-1,3) |
| 55.99 | 1.6425 | 5.6 | (2,2,-4,0) |
| 57.75 | 1.5965 | 20.3 | (1,2,-3,2) |
Energy Properties
Formation Energy/atom
0.72783
eV/atom
Energy/atom
-1.19114
eV/atom
Energy above Hull
0.7278
eV/atom
Uncorrected Energy
-1.1911
eV/atom
Volume/atom
82.85
ų
c/a Ratio
1.7896
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.7849
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.010770
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ba · 1.000
Element Family
N/A
Solute Fraction
0.000
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.373
Family
Pure Metal
Matrix Element
Ba · 1.000
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1008283
Reference Citation
The crystal structure and related material properties of Ba were obtained from the Materials Project database (MP-ID: mp-1008283, 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_Ba
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.90939355
_cell_length_b 6.99606726
_cell_length_c 6.99606689
_cell_angle_alpha 119.99999330
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba
_chemical_formula_sum Ba2
_cell_volume 165.70971952
_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 0.50000000 0.33333300 0.66666700 1.0
Ba Ba1 1 0.50000000 0.66666700 0.33333300 1.0
