Basic Information
Formula
Ce4Ga5Br2
MP-ID
mp-30944
Elements
3
Sites
22
Density
6.2558
g/cm³
Volume
567.45
ų
Cell a
11.5573
Å
Cell b
11.5407
Å
Cell c
4.2619
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
93.39
°
Space Group
Cmmm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oC
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 |
|---|---|---|---|
| 7.66 | 11.5371 | 8.9 | (1,0,0) |
| 7.67 | 11.5205 | 9.0 | (0,1,0) |
| 10.53 | 8.4043 | 2.7 | (1,-1,0) |
| 11.17 | 7.9213 | 7.4 | (1,1,0) |
| 22.24 | 3.9978 | 2.3 | (1,0,1) |
| 22.24 | 3.9971 | 2.3 | (0,1,1) |
| 23.96 | 3.7144 | 3.8 | (3,-1,0) |
| 23.99 | 3.7100 | 3.8 | (1,-3,0) |
| 25.99 | 3.4278 | 6.5 | (2,0,1) |
| 26.01 | 3.4261 | 6.6 | (0,2,1) |
| 26.87 | 3.3175 | 2.9 | (2,-1,1) |
| 26.88 | 3.3163 | 2.8 | (1,-2,1) |
| 27.11 | 3.2895 | 6.4 | (3,-2,0) |
| 27.12 | 3.2875 | 6.3 | (2,-3,0) |
| 27.41 | 3.2544 | 1.7 | (2,1,1) |
| 27.42 | 3.2533 | 1.7 | (1,2,1) |
| 28.66 | 3.1145 | 3.0 | (3,2,0) |
| 28.68 | 3.1129 | 3.0 | (2,3,0) |
| 30.82 | 2.9013 | 100.0 | (2,2,1) |
| 31.95 | 2.8014 | 34.1 | (3,-3,0) |
| 31.96 | 2.8002 | 13.5 | (3,-1,1) |
| 31.98 | 2.7983 | 13.5 | (1,-3,1) |
| 33.93 | 2.6423 | 1.3 | (4,-2,0) |
| 33.95 | 2.6404 | 3.3 | (3,3,0) |
Energy Properties
Formation Energy/atom
-0.97818
eV/atom
Energy/atom
-4.81110
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-19.9485
eV/atom
Volume/atom
25.79
ų
c/a Ratio
0.3688
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
8.4596
μB
Mag. Ordering
FM
Mag. Sites
8
Magnetization/Volume
0.014910
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ga · 0.455
Element Family
N/A
Solute Fraction
0.545
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.467
Family
Ga-rich Multi-Component
Matrix Element
Ga · 0.455
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-30944
Reference Citation
The crystal structure and related material properties of Ce4Ga5Br2 were obtained from the Materials Project database (MP-ID: mp-30944, 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_Ce4Ga5Br2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.55730409
_cell_length_b 11.54071846
_cell_length_c 4.26187461
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 93.38889630
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ce4Ga5Br2
_chemical_formula_sum 'Ce8 Ga10 Br4'
_cell_volume 567.45305776
_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
Ce Ce0 1 0.67429815 0.03940103 0.50000000 1.0
Ce Ce1 1 0.32579353 0.95988573 0.50000000 1.0
Ce Ce2 1 0.03974635 0.67370821 0.50000000 1.0
Ce Ce3 1 0.96015445 0.32614760 0.50000000 1.0
Ce Ce4 1 0.72925867 0.72953973 0.00000000 1.0
Ce Ce5 1 0.27063748 0.27094142 0.00000000 1.0
Ce Ce6 1 0.36975087 0.63010008 0.00000000 1.0
Ce Ce7 1 0.62997925 0.36965591 0.00000000 1.0
Ga Ga8 1 0.57905316 0.57917964 0.50000000 1.0
Ga Ga9 1 0.42103397 0.42104543 0.50000000 1.0
Ga Ga10 1 0.53803520 0.90030070 -0.00000000 1.0
Ga Ga11 1 0.46127453 0.09995941 0.00000000 1.0
Ga Ga12 1 0.89956898 0.53797170 0.00000000 1.0
Ga Ga13 1 0.09978459 0.46186582 -0.00000000 1.0
Ga Ga14 1 0.51200194 0.78272566 0.50000000 1.0
Ga Ga15 1 0.48921797 0.21802351 0.50000000 1.0
Ga Ga16 1 0.21771212 0.48858365 0.50000000 1.0
Ga Ga17 1 0.78178950 0.51106810 0.50000000 1.0
Br Br18 1 0.12423247 0.12392128 0.50000000 1.0
Br Br19 1 0.87627666 0.87583809 0.50000000 1.0
Br Br20 1 0.82483863 0.17617825 0.00000000 1.0
Br Br21 1 0.17556152 0.82395806 0.00000000 1.0
