Basic Information
Formula
CeMg6Ni
MP-ID
mp-1022586
Elements
3
Sites
8
Density
3.1739
g/cm³
Volume
180.31
ų
Cell a
7.0350
Å
Cell b
5.7614
Å
Cell c
4.8762
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
114.17
°
Space Group
Amm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oC
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 |
|---|---|---|---|
| 13.80 | 6.4182 | 84.8 | (1,0,0) |
| 16.87 | 5.2562 | 32.1 | (1,-1,0) |
| 18.19 | 4.8762 | 50.5 | (0,0,1) |
| 22.90 | 3.8827 | 44.2 | (1,0,1) |
| 24.91 | 3.5748 | 33.4 | (1,-1,1) |
| 25.94 | 3.4351 | 20.8 | (2,-1,0) |
| 27.80 | 3.2091 | 12.5 | (2,0,0) |
| 31.05 | 2.8807 | 13.8 | (1,-2,0) |
| 31.87 | 2.8082 | 59.1 | (2,-1,1) |
| 33.43 | 2.6807 | 72.7 | (2,0,1) |
| 34.12 | 2.6281 | 50.7 | (2,-2,0) |
| 36.22 | 2.4802 | 18.2 | (1,-2,1) |
| 36.87 | 2.4381 | 47.7 | (0,0,2) |
| 38.39 | 2.3450 | 28.1 | (3,-1,0) |
| 38.93 | 2.3135 | 100.0 | (2,-2,1) |
| 39.54 | 2.2792 | 12.9 | (1,0,2) |
| 40.80 | 2.2118 | 7.1 | (1,-1,2) |
| 42.15 | 2.1437 | 6.2 | (3,-2,0) |
| 42.79 | 2.1133 | 27.1 | (3,-1,1) |
| 45.63 | 1.9882 | 9.1 | (2,-1,2) |
| 46.26 | 1.9624 | 3.4 | (3,-2,1) |
| 46.26 | 1.9624 | 3.4 | (1,2,1) |
| 46.35 | 1.9591 | 2.7 | (3,0,1) |
| 46.79 | 1.9414 | 5.9 | (2,0,2) |
Energy Properties
Formation Energy/atom
0.08628
eV/atom
Energy/atom
-2.60120
eV/atom
Energy above Hull
0.1820
eV/atom
Uncorrected Energy
-2.6012
eV/atom
Volume/atom
22.54
ų
c/a Ratio
0.6931
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.7974
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.004420
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.750
Element Family
Alkali-AlkEarth
Solute Fraction
0.250
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.7356
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.1160
J/mol·K
Ω Parameter
0.4144
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
9.730%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2165
smaller = more stable mixing
VEC
3.125
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-15.375
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6696
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1022586
Reference Citation
The crystal structure and related material properties of CeMg6Ni were obtained from the Materials Project database (MP-ID: mp-1022586, 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_CeMg6Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.03499442
_cell_length_b 5.76137853
_cell_length_c 4.87622060
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 114.17217681
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeMg6Ni
_chemical_formula_sum 'Ce1 Mg6 Ni1'
_cell_volume 180.31018730
_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 0.10923762 0.80461831 0.25000000 1.0
Mg Mg1 1 0.61653604 0.30916022 0.25000000 1.0
Mg Mg2 1 0.61653604 0.80737482 0.25000000 1.0
Mg Mg3 1 0.34527870 0.17703234 0.75000000 1.0
Mg Mg4 1 0.34527870 0.66824736 0.75000000 1.0
Mg Mg5 1 0.93172891 0.21586495 0.75000000 1.0
Mg Mg6 1 0.79200616 0.64600358 0.75000000 1.0
Ni Ni7 1 0.24339784 0.37169842 0.25000000 1.0
