Ba3Sm
Traditional Materials TRAMP-ID: mp-1183357 · Space group: P6_3/mmc (#194)
Basic Information
Formula
Ba3Sm
MP-ID
mp-1183357
Elements
2
Sites
8
Density
4.4374
g/cm³
Volume
420.87
ų
Cell a
8.4861
Å
Cell b
8.4861
Å
Cell c
6.7485
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 |
|---|---|---|---|
| 12.04 | 7.3492 | 1.0 | (1,0,-1,0) |
| 24.22 | 3.6746 | 23.2 | (2,0,-2,0) |
| 26.41 | 3.3742 | 25.1 | (0,0,0,2) |
| 27.64 | 3.2272 | 100.0 | (2,0,-2,1) |
| 36.14 | 2.4854 | 16.4 | (2,0,-2,2) |
| 42.62 | 2.1215 | 20.2 | (4,-2,-2,0) |
| 47.38 | 1.9185 | 22.6 | (2,0,-2,3) |
| 49.62 | 1.8373 | 3.2 | (4,0,-4,0) |
| 50.84 | 1.7960 | 16.1 | (4,-2,-2,2) |
| 50.84 | 1.7960 | 8.0 | (2,2,-4,2) |
| 51.55 | 1.7728 | 5.7 | (4,-4,0,1) |
| 51.55 | 1.7728 | 11.5 | (4,0,-4,1) |
| 54.38 | 1.6871 | 3.4 | (0,0,0,4) |
| 57.08 | 1.6136 | 1.4 | (4,-4,0,2) |
| 57.08 | 1.6136 | 2.8 | (4,0,-4,2) |
| 60.37 | 1.5332 | 3.7 | (2,0,-2,4) |
| 65.61 | 1.4230 | 8.4 | (4,0,-4,3) |
| 67.43 | 1.3889 | 1.7 | (6,-2,-4,0) |
| 69.04 | 1.3604 | 9.4 | (6,-2,-4,1) |
| 69.04 | 1.3604 | 4.7 | (4,2,-6,1) |
| 71.44 | 1.3205 | 8.8 | (4,-2,-2,4) |
| 73.78 | 1.2843 | 2.6 | (6,-2,-4,2) |
| 73.78 | 1.2843 | 1.3 | (4,2,-6,2) |
| 74.96 | 1.2669 | 5.9 | (2,0,-2,5) |
Energy Properties
Formation Energy/atom
0.19724
eV/atom
Energy/atom
-2.42164
eV/atom
Energy above Hull
0.1972
eV/atom
Uncorrected Energy
-2.4216
eV/atom
Volume/atom
52.61
ų
c/a Ratio
0.7952
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
2.0753
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.004930
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
0.510
Family
Binary Alloy
Matrix Element
Ba · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1183357
Reference Citation
The crystal structure and related material properties of Ba3Sm were obtained from the Materials Project database (MP-ID: mp-1183357, 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_Ba3Sm
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.48609488
_cell_length_b 8.48609488
_cell_length_c 6.74845100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000687
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3Sm
_chemical_formula_sum 'Ba6 Sm2'
_cell_volume 420.87241976
_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 0.82737900 0.17262100 0.75000000 1.0
Ba Ba1 1 0.34524200 0.17262100 0.75000000 1.0
Ba Ba2 1 0.82737900 0.65475800 0.75000000 1.0
Ba Ba3 1 0.17262100 0.82737900 0.25000000 1.0
Ba Ba4 1 0.65475800 0.82737900 0.25000000 1.0
Ba Ba5 1 0.17262100 0.34524200 0.25000000 1.0
Sm Sm6 1 0.66666700 0.33333300 0.25000000 1.0
Sm Sm7 1 0.33333300 0.66666700 0.75000000 1.0
