Basic Information
Formula
Sc7CBr12
MP-ID
mp-987456
Elements
3
Sites
20
Density
2.3775
g/cm³
Volume
897.86
ų
Cell a
8.0331
Å
Cell b
11.3605
Å
Cell c
11.3605
Å
α Angle
120.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P1
Point Group
1
Crystal System
Triclinic
Bravais Lattice
aP
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 |
|---|---|---|---|
| 8.99 | 9.8385 | 4.3 | (0,1,-1,-1) |
| 14.23 | 6.2224 | 100.0 | (1,1,-2,-1) |
| 14.23 | 6.2224 | 2.7 | (1,1,-2,0) |
| 15.60 | 5.6803 | 13.9 | (0,1,-1,-2) |
| 18.03 | 4.9193 | 1.5 | (0,2,-2,-2) |
| 19.14 | 4.6379 | 14.4 | (1,-1,0,2) |
| 21.18 | 4.1952 | 11.7 | (1,2,-3,-2) |
| 23.93 | 3.7186 | 12.6 | (2,1,-3,-1) |
| 26.41 | 3.3746 | 68.5 | (1,2,-3,-3) |
| 27.19 | 3.2795 | 25.0 | (2,1,-3,-2) |
| 28.69 | 3.1112 | 49.1 | (2,2,-4,-2) |
| 29.42 | 3.0362 | 52.6 | (1,3,-4,-3) |
| 31.50 | 2.8401 | 1.2 | (0,2,-2,-4) |
| 32.82 | 2.7287 | 90.3 | (2,2,-4,-3) |
| 33.47 | 2.6777 | 13.4 | (1,4,-5,-2) |
| 34.72 | 2.5837 | 36.4 | (3,1,-4,-1) |
| 35.33 | 2.5403 | 1.8 | (2,3,-5,-3) |
| 36.53 | 2.4596 | 1.1 | (0,4,-4,-4) |
| 38.27 | 2.3519 | 14.6 | (3,2,-5,-2) |
| 38.83 | 2.3190 | 1.7 | (2,-2,0,4) |
| 39.94 | 2.2571 | 23.0 | (2,1,-3,-4) |
| 39.94 | 2.2571 | 1.5 | (0,5,-5,-3) |
| 41.56 | 2.1730 | 21.6 | (3,2,-5,-3) |
| 41.56 | 2.1730 | 15.4 | (1,5,-6,-3) |
Energy Properties
Formation Energy/atom
0.02630
eV/atom
Energy/atom
-3.63378
eV/atom
Energy above Hull
1.8857
eV/atom
Uncorrected Energy
-3.3134
eV/atom
Volume/atom
44.89
ų
c/a Ratio
1.4142
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
5.5674
μB
Mag. Ordering
FM
Mag. Sites
6
Magnetization/Volume
0.006200
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Br · 0.600
Element Family
N/A
Solute Fraction
0.400
Interstitial Fraction
0.050
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.416
Family
Interstitial Alloy
Matrix Element
Br · 0.600
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-987456
Reference Citation
The crystal structure and related material properties of Sc7CBr12 were obtained from the Materials Project database (MP-ID: mp-987456, 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_Sc7CBr12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.03310200
_cell_length_b 11.36052100
_cell_length_c 11.36052144
_cell_angle_alpha 120.00000164
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc7CBr12
_chemical_formula_sum 'Sc7 C1 Br12'
_cell_volume 897.86371349
_cell_formula_units_Z 1
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
Sc Sc0 1 0.47821900 0.47821900 0.52178100 1.0
Sc Sc1 1 0.97771600 0.71394800 0.08948900 1.0
Sc Sc2 1 0.71394800 0.91051100 0.02228400 1.0
Sc Sc3 1 0.91051100 0.97771600 0.28605200 1.0
Sc Sc4 1 0.29470200 0.10390000 0.96103400 1.0
Sc Sc5 1 0.10390000 0.03896600 0.70529800 1.0
Sc Sc6 1 0.03896600 0.29470200 0.89610000 1.0
C C7 1 0.00057000 0.00057000 0.99943000 1.0
Br Br8 1 0.07690900 0.69496200 0.77298700 1.0
Br Br9 1 0.69496200 0.22701300 0.92309100 1.0
Br Br10 1 0.22701300 0.07690900 0.30503800 1.0
Br Br11 1 0.84163800 0.61958100 0.45411200 1.0
Br Br12 1 0.61958100 0.54588800 0.15836200 1.0
Br Br13 1 0.54588800 0.84163800 0.38041900 1.0
Br Br14 1 0.31101800 0.78095300 0.07462700 1.0
Br Br15 1 0.78095300 0.92537300 0.68898200 1.0
Br Br16 1 0.92537300 0.31101800 0.21904700 1.0
Br Br17 1 0.46600300 0.14904900 0.61271900 1.0
Br Br18 1 0.14904900 0.38728100 0.53399700 1.0
Br Br19 1 0.38728100 0.46600300 0.85095100 1.0
