CeMg2
传统材料 TRAMP-ID: mp-1102767 · Space group: P6_3/mmc (#194)
Basic Information
Formula
CeMg2
MP-ID
mp-1102767
Elements
2
Sites
12
Density
3.4210
g/cm³
Volume
366.43
ų
Cell a
6.3022
Å
Cell b
6.3022
Å
Cell c
10.6179
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
119.67
°
Space Group
P6_3/mmc
Point Group
6/mmm
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 |
|---|---|---|---|
| 16.19 | 5.4760 | 34.2 | (1,0,-1,0) |
| 16.27 | 5.4487 | 17.6 | (1,-1,0,0) |
| 16.70 | 5.3090 | 24.8 | (0,0,0,2) |
| 18.23 | 4.8669 | 30.7 | (1,0,-1,1) |
| 18.30 | 4.8477 | 15.0 | (1,-1,0,1) |
| 23.34 | 3.8117 | 15.6 | (1,0,-1,2) |
| 23.39 | 3.8024 | 8.0 | (1,-1,0,2) |
| 28.18 | 3.1669 | 34.7 | (1,1,-2,0) |
| 28.32 | 3.1510 | 68.6 | (2,-1,-1,0) |
| 30.06 | 2.9725 | 100.0 | (1,0,-1,3) |
| 30.11 | 2.9681 | 49.4 | (1,-1,0,3) |
| 32.71 | 2.7380 | 14.2 | (2,0,-2,0) |
| 32.88 | 2.7244 | 6.7 | (2,-2,0,0) |
| 32.93 | 2.7198 | 31.8 | (1,1,-2,2) |
| 33.06 | 2.7097 | 62.9 | (2,-1,-1,2) |
| 33.81 | 2.6513 | 31.4 | (2,0,-2,1) |
| 33.97 | 2.6389 | 15.7 | (2,-2,0,1) |
| 37.66 | 2.3886 | 2.9 | (1,0,-1,4) |
| 37.70 | 2.3864 | 1.5 | (1,-1,0,4) |
| 41.71 | 2.1656 | 17.0 | (2,0,-2,3) |
| 41.84 | 2.1589 | 8.7 | (2,-2,0,3) |
| 43.67 | 2.0727 | 2.5 | (2,1,-3,0) |
| 43.84 | 2.0653 | 2.4 | (3,-1,-2,0) |
| 43.93 | 2.0609 | 2.7 | (3,-2,-1,0) |
Energy Properties
Formation Energy/atom
0.04749
eV/atom
Energy/atom
-13.01226
eV/atom
Energy above Hull
0.0960
eV/atom
Uncorrected Energy
-2.9737
eV/atom
Volume/atom
30.54
ų
c/a Ratio
1.6848
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
5.7473
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.015680
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.849
Family
Mg-based Alloy
Matrix Element
Mg · 0.667
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1102767
Reference Citation
The crystal structure and related material properties of CeMg2 were obtained from the Materials Project database (MP-ID: mp-1102767, 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_CeMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.30218674
_cell_length_b 6.30218674
_cell_length_c 10.61790800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.66816551
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeMg2
_chemical_formula_sum 'Ce4 Mg8'
_cell_volume 366.43303669
_cell_formula_units_Z 4
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 0.66711000 0.33289000 0.56925900 1.0
Ce Ce1 1 0.33289000 0.66711000 0.43074100 1.0
Ce Ce2 1 0.33289000 0.66711000 0.06925900 1.0
Ce Ce3 1 0.66711000 0.33289000 0.93074100 1.0
Mg Mg4 1 0.00000000 0.00000000 0.50000000 1.0
Mg Mg5 1 0.00000000 0.00000000 0.00000000 1.0
Mg Mg6 1 0.17089900 0.34202200 0.75000000 1.0
Mg Mg7 1 0.17091900 0.82908100 0.75000000 1.0
Mg Mg8 1 0.65797800 0.82910100 0.75000000 1.0
Mg Mg9 1 0.82910100 0.65797800 0.25000000 1.0
Mg Mg10 1 0.82908100 0.17091900 0.25000000 1.0
Mg Mg11 1 0.34202200 0.17089900 0.25000000 1.0
