Basic Information
Formula
Sm6GaCo2
MP-ID
mp-1005689
Elements
3
Sites
18
Density
7.8238
g/cm³
Volume
462.58
ų
Cell a
8.4440
Å
Cell b
8.4440
Å
Cell c
8.4440
Å
α Angle
112.14
°
β Angle
109.16
°
γ Angle
107.15
°
Space Group
Immm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oI
Stability
Yes
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 |
|---|---|---|---|
| 12.89 | 6.8681 | 1.4 | (0,1,0) |
| 13.04 | 6.7896 | 5.0 | (0,0,1) |
| 25.43 | 3.5021 | 1.8 | (2,0,0) |
| 25.95 | 3.4340 | 23.0 | (0,2,0) |
| 26.25 | 3.3948 | 6.2 | (0,0,2) |
| 28.21 | 3.1631 | 22.6 | (2,1,-1) |
| 28.33 | 3.1503 | 4.3 | (1,2,-1) |
| 28.78 | 3.1025 | 21.7 | (2,-1,1) |
| 28.96 | 3.0832 | 10.9 | (1,-1,2) |
| 29.80 | 2.9983 | 1.1 | (1,-2,-1) |
| 29.87 | 2.9917 | 31.8 | (1,-1,-2) |
| 31.83 | 2.8110 | 100.0 | (1,1,1) |
| 34.14 | 2.6265 | 41.9 | (1,2,0) |
| 34.14 | 2.6263 | 61.8 | (2,0,1) |
| 34.61 | 2.5915 | 48.6 | (1,0,2) |
| 34.92 | 2.5691 | 5.7 | (0,2,1) |
| 35.10 | 2.5567 | 24.6 | (0,1,2) |
| 35.82 | 2.5069 | 17.1 | (2,2,-2) |
| 36.73 | 2.4470 | 8.5 | (2,-2,2) |
| 38.19 | 2.3566 | 22.4 | (2,-2,-2) |
| 38.27 | 2.3517 | 7.8 | (2,2,-1) |
| 39.36 | 2.2894 | 18.0 | (0,3,0) |
| 40.38 | 2.2335 | 2.1 | (1,-2,-2) |
| 40.43 | 2.2312 | 21.2 | (3,1,-1) |
Energy Properties
Formation Energy/atom
-0.21368
eV/atom
Energy/atom
-5.28106
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-5.2811
eV/atom
Volume/atom
25.70
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0030
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Sm · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.632
Family
Sm-rich Multi-Component
Matrix Element
Sm · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1005689
Reference Citation
The crystal structure and related material properties of Sm6GaCo2 were obtained from the Materials Project database (MP-ID: mp-1005689, 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_Sm6GaCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.44403970
_cell_length_b 8.44403970
_cell_length_c 8.44403970
_cell_angle_alpha 112.14276278
_cell_angle_beta 109.15890969
_cell_angle_gamma 107.15124324
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sm6GaCo2
_chemical_formula_sum 'Sm12 Ga2 Co4'
_cell_volume 462.58288205
_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 0.56646900 0.26250100 0.30396700 1.0
Sm Sm1 1 0.18013200 0.21880700 0.39893900 1.0
Sm Sm2 1 0.18013200 0.78119300 0.96132500 1.0
Sm Sm3 1 0.67451500 0.48762400 0.81310900 1.0
Sm Sm4 1 0.67451500 0.86140600 0.18689100 1.0
Sm Sm5 1 0.95853400 0.26250100 0.69603300 1.0
Sm Sm6 1 0.04146600 0.73749900 0.30396700 1.0
Sm Sm7 1 0.32548500 0.51237600 0.18689100 1.0
Sm Sm8 1 0.32548500 0.13859400 0.81310900 1.0
Sm Sm9 1 0.81986800 0.21880700 0.03867500 1.0
Sm Sm10 1 0.81986800 0.78119300 0.60106100 1.0
Sm Sm11 1 0.43353100 0.73749900 0.69603300 1.0
Ga Ga12 1 0.00000000 0.50000000 0.50000000 1.0
Ga Ga13 1 0.50000000 0.00000000 0.50000000 1.0
Co Co14 1 0.88682600 0.88682600 0.00000000 1.0
Co Co15 1 0.33464500 0.50000000 0.83464500 1.0
Co Co16 1 0.66535500 0.50000000 0.16535500 1.0
Co Co17 1 0.11317400 0.11317400 0.00000000 1.0
