Basic Information
Formula
CeBC
MP-ID
mp-639306
Elements
3
Sites
60
Density
6.4395
g/cm³
Volume
840.32
ų
Cell a
8.3086
Å
Cell b
8.3315
Å
Cell c
12.1394
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P2_12_12_1
Point Group
222
Crystal System
Orthorhombic
Bravais Lattice
oP
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 |
|---|---|---|---|
| 12.89 | 6.8693 | 1.4 | (0,1,1) |
| 16.75 | 5.2942 | 2.8 | (1,1,1) |
| 21.03 | 4.2244 | 2.4 | (1,1,2) |
| 23.90 | 3.7239 | 34.3 | (1,2,0) |
| 23.94 | 3.7178 | 5.8 | (2,1,0) |
| 25.01 | 3.5602 | 33.6 | (1,2,1) |
| 25.05 | 3.5548 | 67.3 | (2,1,1) |
| 25.94 | 3.4346 | 12.7 | (0,2,2) |
| 26.74 | 3.3340 | 25.3 | (1,1,3) |
| 28.11 | 3.1741 | 61.3 | (1,2,2) |
| 28.15 | 3.1703 | 7.5 | (2,1,2) |
| 29.43 | 3.0348 | 56.4 | (0,0,4) |
| 30.81 | 2.9025 | 6.0 | (0,2,3) |
| 31.38 | 2.8506 | 40.9 | (1,0,4) |
| 32.68 | 2.7401 | 16.0 | (1,2,3) |
| 32.71 | 2.7377 | 100.0 | (2,1,3) |
| 33.86 | 2.6471 | 7.2 | (2,2,2) |
| 34.04 | 2.6339 | 25.8 | (1,3,0) |
| 34.12 | 2.6281 | 2.9 | (3,1,0) |
| 34.86 | 2.5740 | 33.7 | (1,3,1) |
| 34.93 | 2.5686 | 97.1 | (3,1,1) |
| 35.63 | 2.5196 | 2.2 | (3,0,2) |
| 36.67 | 2.4506 | 1.1 | (2,0,4) |
| 37.21 | 2.4162 | 42.0 | (1,3,2) |
Energy Properties
Formation Energy/atom
-0.47793
eV/atom
Energy/atom
-16.52266
eV/atom
Energy above Hull
0.0272
eV/atom
Uncorrected Energy
-7.6758
eV/atom
Volume/atom
14.01
ų
c/a Ratio
1.4611
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
3.7009
μB
Mag. Ordering
FM
Mag. Sites
20
Magnetization/Volume
0.004400
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ce · 0.333
Element Family
N/A
Solute Fraction
0.667
Interstitial Fraction
0.667
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.411
Family
Ce-rich Multi-Component
Matrix Element
Ce · 0.333
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-639306
Reference Citation
The crystal structure and related material properties of CeBC were obtained from the Materials Project database (MP-ID: mp-639306, 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_CeBC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.30860900
_cell_length_b 8.33146900
_cell_length_c 12.13935800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeBC
_chemical_formula_sum 'Ce20 B20 C20'
_cell_volume 840.32178725
_cell_formula_units_Z 20
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 0.44782700 0.09891100 0.86146600 1.0
Ce Ce1 1 0.93882400 0.80265300 0.63344200 1.0
Ce Ce2 1 0.34286000 0.59064600 0.09667300 1.0
Ce Ce3 1 0.66008900 0.49227100 0.91770600 1.0
Ce Ce4 1 0.84286000 0.90935400 0.90332700 1.0
Ce Ce5 1 0.55217300 0.59891100 0.63853400 1.0
Ce Ce6 1 0.83991100 0.50772900 0.41770600 1.0
Ce Ce7 1 0.25466400 0.29064200 0.32841700 1.0
Ce Ce8 1 0.75466400 0.20935800 0.67158300 1.0
Ce Ce9 1 0.06117600 0.30265300 0.86655800 1.0
Ce Ce10 1 0.05217300 0.90108900 0.36146600 1.0
Ce Ce11 1 0.33991100 0.99227100 0.58229400 1.0
Ce Ce12 1 0.56117600 0.19734700 0.13344200 1.0
Ce Ce13 1 0.74533600 0.79064200 0.17158300 1.0
Ce Ce14 1 0.43882400 0.69734700 0.36655800 1.0
Ce Ce15 1 0.15714000 0.40935400 0.59667300 1.0
Ce Ce16 1 0.16008900 0.00772900 0.08229400 1.0
Ce Ce17 1 0.24533600 0.70935800 0.82841700 1.0
Ce Ce18 1 0.94782700 0.40108900 0.13853400 1.0
Ce Ce19 1 0.65714000 0.09064600 0.40332700 1.0
B B20 1 0.06164900 0.70538100 0.18032500 1.0
B B21 1 0.93835100 0.20538100 0.31967500 1.0
B B22 1 0.39942300 0.98061700 0.26050600 1.0
B B23 1 0.56164900 0.79461900 0.81967500 1.0
B B24 1 0.97892000 0.60750500 0.95955100 1.0
B B25 1 0.87991500 0.09612800 0.21360900 1.0
B B26 1 0.47892000 0.89249500 0.04044900 1.0
B B27 1 0.62008500 0.90387200 0.71360900 1.0
B B28 1 0.10057700 0.01938300 0.76050600 1.0
B B29 1 0.81538300 0.19866700 0.99193900 1.0
B B30 1 0.18461700 0.69866700 0.50806100 1.0
B B31 1 0.89942300 0.51938300 0.73949400 1.0
B B32 1 0.37991500 0.40387200 0.78639100 1.0
B B33 1 0.12008500 0.59612800 0.28639100 1.0
B B34 1 0.43835100 0.29461900 0.68032500 1.0
B B35 1 0.60057700 0.48061700 0.23949400 1.0
B B36 1 0.02108000 0.10750500 0.54044900 1.0
B B37 1 0.52108000 0.39249500 0.45955100 1.0
B B38 1 0.31538300 0.30133300 0.00806100 1.0
B B39 1 0.68461700 0.80133300 0.49193900 1.0
C C40 1 0.05640500 0.11642100 0.66114300 1.0
C C41 1 0.14741500 0.59716800 0.40836700 1.0
C C42 1 0.97244500 0.19907600 0.43990200 1.0
C C43 1 0.85458600 0.50637900 0.62130900 1.0
C C44 1 0.24825200 0.69792700 0.62317300 1.0
C C45 1 0.35258500 0.40283200 0.90836700 1.0
C C46 1 0.94359500 0.61642100 0.83885700 1.0
C C47 1 0.85258500 0.09716800 0.09163300 1.0
C C48 1 0.52755500 0.80092400 0.93990200 1.0
C C49 1 0.47244500 0.30092400 0.56009800 1.0
C C50 1 0.25174800 0.30207300 0.12317300 1.0
C C51 1 0.44359500 0.88357900 0.16114300 1.0
C C52 1 0.14541400 0.00637900 0.87869100 1.0
C C53 1 0.02755500 0.69907600 0.06009800 1.0
C C54 1 0.35458600 0.99362100 0.37869100 1.0
C C55 1 0.75174800 0.19792700 0.87682700 1.0
C C56 1 0.64541400 0.49362100 0.12130900 1.0
C C57 1 0.64741500 0.90283200 0.59163300 1.0
C C58 1 0.74825200 0.80207300 0.37682700 1.0
C C59 1 0.55640500 0.38357900 0.33885700 1.0
