Basic Information
Formula
CeMg14Bi
MP-ID
mp-1099098
Elements
3
Sites
16
Density
2.8540
g/cm³
Volume
401.09
ų
Cell a
6.5533
Å
Cell b
6.5533
Å
Cell c
10.7844
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-6m2
Point Group
-6m2
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
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 |
|---|---|---|---|
| 8.20 | 10.7844 | 4.3 | (0,0,0,1) |
| 15.61 | 5.6753 | 78.9 | (1,0,-1,0) |
| 16.44 | 5.3922 | 23.7 | (0,0,0,2) |
| 17.66 | 5.0223 | 6.0 | (1,0,-1,1) |
| 22.75 | 3.9091 | 68.2 | (1,0,-1,2) |
| 27.22 | 3.2767 | 7.3 | (1,1,-2,0) |
| 27.22 | 3.2767 | 14.7 | (2,-1,-1,0) |
| 28.47 | 3.1351 | 1.9 | (2,-1,-1,1) |
| 29.41 | 3.0368 | 1.7 | (1,0,-1,3) |
| 31.53 | 2.8377 | 33.5 | (2,0,-2,0) |
| 31.96 | 2.8002 | 29.5 | (2,-1,-1,2) |
| 32.63 | 2.7443 | 1.5 | (2,0,-2,1) |
| 33.23 | 2.6961 | 25.6 | (0,0,0,4) |
| 35.76 | 2.5112 | 100.0 | (2,0,-2,2) |
| 36.91 | 2.4353 | 20.1 | (1,0,-1,4) |
| 37.13 | 2.4216 | 1.3 | (2,-1,-1,3) |
| 42.13 | 2.1451 | 14.2 | (3,-1,-2,0) |
| 42.99 | 2.1039 | 1.5 | (3,-1,-2,1) |
| 43.47 | 2.0819 | 12.8 | (2,-1,-1,4) |
| 45.51 | 1.9932 | 22.4 | (3,-1,-2,2) |
| 46.46 | 1.9546 | 22.9 | (2,0,-2,4) |
| 48.10 | 1.8918 | 4.8 | (3,0,-3,0) |
| 50.80 | 1.7974 | 1.4 | (0,0,0,6) |
| 51.17 | 1.7851 | 8.1 | (3,0,-3,2) |
Energy Properties
Formation Energy/atom
0.04938
eV/atom
Energy/atom
-1.99147
eV/atom
Energy above Hull
0.1508
eV/atom
Uncorrected Energy
-1.9915
eV/atom
Volume/atom
25.07
ų
c/a Ratio
1.6456
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.6749
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.004180
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.875
Element Family
N/A
Solute Fraction
0.125
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.762
Family
Mg-based Alloy
Matrix Element
Mg · 0.875
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1099098
Reference Citation
The crystal structure and related material properties of CeMg14Bi were obtained from the Materials Project database (MP-ID: mp-1099098, 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_CeMg14Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.55329393
_cell_length_b 6.55329393
_cell_length_c 10.78434900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999928
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeMg14Bi
_chemical_formula_sum 'Ce1 Mg14 Bi1'
_cell_volume 401.09187415
_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
Ce Ce0 1 0.00000000 0.00000000 0.00000000 1.0
Mg Mg1 1 0.00866200 0.50433100 0.00000000 1.0
Mg Mg2 1 0.99633500 0.49816700 0.50000000 1.0
Mg Mg3 1 0.49566900 0.99133800 0.00000000 1.0
Mg Mg4 1 0.50183300 0.00366500 0.50000000 1.0
Mg Mg5 1 0.49566900 0.50433100 0.00000000 1.0
Mg Mg6 1 0.50183300 0.49816700 0.50000000 1.0
Mg Mg7 1 0.16748100 0.83251900 0.24982500 1.0
Mg Mg8 1 0.16748100 0.83251900 0.75017500 1.0
Mg Mg9 1 0.16748100 0.33496200 0.24982500 1.0
Mg Mg10 1 0.16748100 0.33496200 0.75017500 1.0
Mg Mg11 1 0.66503800 0.83251900 0.24982500 1.0
Mg Mg12 1 0.66503800 0.83251900 0.75017500 1.0
Mg Mg13 1 0.66666700 0.33333300 0.24278900 1.0
Mg Mg14 1 0.66666700 0.33333300 0.75721100 1.0
Bi Bi15 1 0.00000000 0.00000000 0.50000000 1.0
