Ba3Tm
Traditional Materials TRAMP-ID: mp-1183349 · Space group: P6_3/mmc (#194)
Basic Information
Formula
Ba3Tm
MP-ID
mp-1183349
Elements
2
Sites
8
Density
4.7583
g/cm³
Volume
405.46
ų
Cell a
8.3414
Å
Cell b
8.3414
Å
Cell c
6.7288
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 |
|---|---|---|---|
| 12.25 | 7.2239 | 2.1 | (1,0,-1,0) |
| 24.65 | 3.6119 | 34.5 | (2,0,-2,0) |
| 26.49 | 3.3644 | 38.7 | (0,0,0,2) |
| 28.04 | 3.1824 | 50.0 | (2,-2,0,1) |
| 28.04 | 3.1824 | 100.0 | (2,0,-2,1) |
| 35.48 | 2.5300 | 1.6 | (3,-1,-2,1) |
| 36.50 | 2.4618 | 24.8 | (2,0,-2,2) |
| 43.39 | 2.0854 | 20.1 | (4,-2,-2,0) |
| 43.39 | 2.0854 | 10.0 | (2,2,-4,0) |
| 47.73 | 1.9054 | 34.5 | (2,0,-2,3) |
| 50.54 | 1.8060 | 1.6 | (4,-4,0,0) |
| 50.54 | 1.8060 | 3.2 | (4,0,-4,0) |
| 51.56 | 1.7725 | 24.2 | (4,-2,-2,2) |
| 51.56 | 1.7725 | 12.1 | (2,2,-4,2) |
| 52.46 | 1.7442 | 8.6 | (4,-4,0,1) |
| 52.46 | 1.7442 | 17.2 | (4,0,-4,1) |
| 54.55 | 1.6822 | 5.2 | (0,0,0,4) |
| 57.96 | 1.5912 | 2.1 | (4,-4,0,2) |
| 57.96 | 1.5912 | 4.2 | (4,0,-4,2) |
| 60.74 | 1.5249 | 5.6 | (2,0,-2,4) |
| 66.47 | 1.4067 | 12.7 | (4,0,-4,3) |
| 68.76 | 1.3652 | 1.3 | (6,-4,-2,0) |
| 68.76 | 1.3652 | 2.5 | (6,-2,-4,0) |
| 70.37 | 1.3379 | 21.2 | (6,-2,-4,1) |
Energy Properties
Formation Energy/atom
0.23787
eV/atom
Energy/atom
-2.32199
eV/atom
Energy above Hull
0.2379
eV/atom
Uncorrected Energy
-2.3220
eV/atom
Volume/atom
50.68
ų
c/a Ratio
0.8067
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.1565
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000390
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
0.483
Family
Binary Alloy
Matrix Element
Ba · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1183349
Reference Citation
The crystal structure and related material properties of Ba3Tm were obtained from the Materials Project database (MP-ID: mp-1183349, 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_Ba3Tm
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.34140867
_cell_length_b 8.34140867
_cell_length_c 6.72874800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000528
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3Tm
_chemical_formula_sum 'Ba6 Tm2'
_cell_volume 405.45594255
_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 0.17144900 0.34289700 0.25000000 1.0
Ba Ba1 1 0.65710300 0.82855100 0.25000000 1.0
Ba Ba2 1 0.17144900 0.82855100 0.25000000 1.0
Ba Ba3 1 0.82855100 0.65710300 0.75000000 1.0
Ba Ba4 1 0.34289700 0.17144900 0.75000000 1.0
Ba Ba5 1 0.82855100 0.17144900 0.75000000 1.0
Tm Tm6 1 0.33333300 0.66666700 0.75000000 1.0
Tm Tm7 1 0.66666700 0.33333300 0.25000000 1.0
