Sm6Br13
Traditional Materials TRAMP-ID: mp-672351 · Space group: C2/c (#15)
Basic Information
Formula
Sm6Br13
MP-ID
mp-672351
Elements
2
Sites
38
Density
5.6198
g/cm³
Volume
1,147.00
ų
Cell a
21.8233
Å
Cell b
21.8233
Å
Cell c
7.3325
Å
α Angle
82.28
°
β Angle
82.28
°
γ Angle
19.36
°
Space Group
C2/c
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mC
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 |
|---|---|---|---|
| 4.15 | 21.3117 | 3.4 | (1,1,0) |
| 12.24 | 7.2335 | 6.9 | (1,0,0) |
| 12.46 | 7.1039 | 11.4 | (3,3,0) |
| 13.58 | 6.5211 | 2.6 | (2,1,0) |
| 16.64 | 5.3279 | 1.2 | (4,4,0) |
| 17.10 | 5.1860 | 70.6 | (1,0,1) |
| 17.50 | 5.0673 | 2.5 | (1,0,-1) |
| 17.70 | 5.0110 | 1.9 | (2,1,1) |
| 18.85 | 4.7084 | 3.6 | (2,1,-1) |
| 20.96 | 4.2380 | 79.2 | (3,2,-1) |
| 21.46 | 4.1409 | 81.0 | (4,3,1) |
| 24.25 | 3.6700 | 3.8 | (1,-1,0) |
| 24.29 | 3.6641 | 3.9 | (1,1,2) |
| 24.51 | 3.6320 | 3.4 | (0,0,2) |
| 24.61 | 3.6167 | 3.4 | (2,0,0) |
| 24.80 | 3.5905 | 1.3 | (2,2,2) |
| 25.07 | 3.5520 | 7.3 | (6,6,0) |
| 25.99 | 3.4289 | 3.6 | (3,3,2) |
| 26.00 | 3.4267 | 1.8 | (6,5,0) |
| 26.99 | 3.3031 | 7.2 | (2,2,-2) |
| 27.22 | 3.2764 | 11.7 | (1,0,2) |
| 27.22 | 3.2757 | 7.8 | (1,-1,1) |
| 27.29 | 3.2679 | 14.2 | (2,0,1) |
| 27.35 | 3.2610 | 26.3 | (2,1,2) |
Energy Properties
Formation Energy/atom
-1.91712
eV/atom
Energy/atom
-4.52721
eV/atom
Energy above Hull
0.1775
eV/atom
Uncorrected Energy
-4.1618
eV/atom
Volume/atom
30.18
ų
c/a Ratio
0.3360
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
5.8765
μB
Mag. Ordering
FM
Mag. Sites
12
Magnetization/Volume
0.005120
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Br · 0.684
Element Family
N/A
Solute Fraction
0.316
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.515
Family
Binary Alloy
Matrix Element
Br · 0.684
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-672351
Reference Citation
The crystal structure and related material properties of Sm6Br13 were obtained from the Materials Project database (MP-ID: mp-672351, 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_Sm6Br13
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 21.82331496
_cell_length_b 21.82331496
_cell_length_c 7.33248238
_cell_angle_alpha 82.27693887
_cell_angle_beta 82.27693887
_cell_angle_gamma 19.36260633
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm6Br13
_chemical_formula_sum 'Sm12 Br26'
_cell_volume 1146.99608223
_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
Sm Sm0 1 0.58549700 0.15603200 0.04486000 1.0
Sm Sm1 1 0.49565000 0.90402700 0.17572800 1.0
Sm Sm2 1 0.69912800 0.22181400 0.58535300 1.0
Sm Sm3 1 0.22181400 0.69912800 0.08535300 1.0
Sm Sm4 1 0.15603200 0.58549700 0.54486000 1.0
Sm Sm5 1 0.77818600 0.30087200 0.91464700 1.0
Sm Sm6 1 0.41450300 0.84396800 0.95514000 1.0
Sm Sm7 1 0.50435000 0.09597300 0.82427200 1.0
Sm Sm8 1 0.09597300 0.50435000 0.32427200 1.0
Sm Sm9 1 0.90402700 0.49565000 0.67572800 1.0
Sm Sm10 1 0.84396800 0.41450300 0.45514000 1.0
Sm Sm11 1 0.30087200 0.77818600 0.41464700 1.0
Br Br12 1 0.46291200 0.37467000 0.31940500 1.0
Br Br13 1 0.29063300 0.22430800 0.11923600 1.0
Br Br14 1 0.77569200 0.70936700 0.38076400 1.0
Br Br15 1 0.55171400 0.44828600 0.25000000 1.0
Br Br16 1 0.17781100 0.02533600 0.28972500 1.0
Br Br17 1 0.13531800 0.22887000 0.40188200 1.0
Br Br18 1 0.90184400 0.15991500 0.54442700 1.0
Br Br19 1 0.02533600 0.17781100 0.78972500 1.0
Br Br20 1 0.77317900 0.55101400 0.07076900 1.0
Br Br21 1 0.86468200 0.77113000 0.59811800 1.0
Br Br22 1 0.44828600 0.55171400 0.75000000 1.0
Br Br23 1 0.44898600 0.22682100 0.42923100 1.0
Br Br24 1 0.84008500 0.09815600 0.95557300 1.0
Br Br25 1 0.53708800 0.62533000 0.68059500 1.0
Br Br26 1 0.22682100 0.44898600 0.92923100 1.0
Br Br27 1 0.62533000 0.53708800 0.18059500 1.0
Br Br28 1 0.22887000 0.13531800 0.90188200 1.0
Br Br29 1 0.70936700 0.77569200 0.88076400 1.0
Br Br30 1 0.97466400 0.82218900 0.21027500 1.0
Br Br31 1 0.55101400 0.77317900 0.57076900 1.0
Br Br32 1 0.09815600 0.84008500 0.45557300 1.0
Br Br33 1 0.77113000 0.86468200 0.09811800 1.0
Br Br34 1 0.15991500 0.90184400 0.04442700 1.0
Br Br35 1 0.82218900 0.97466400 0.71027500 1.0
Br Br36 1 0.22430800 0.29063300 0.61923600 1.0
Br Br37 1 0.37467000 0.46291200 0.81940500 1.0
