Basic Information
Formula
CsMg14Fe
MP-ID
mp-1027860
Elements
3
Sites
16
Density
2.2732
g/cm³
Volume
386.45
ų
Cell a
6.4570
Å
Cell b
6.4571
Å
Cell c
10.6995
Å
α Angle
89.99
°
β Angle
90.00
°
γ Angle
119.97
°
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 |
|---|---|---|---|
| 8.26 | 10.6995 | 14.7 | (0,0,0,1) |
| 15.84 | 5.5936 | 46.6 | (0,1,-1,0) |
| 15.84 | 5.5936 | 46.6 | (1,0,-1,0) |
| 15.85 | 5.5912 | 46.5 | (1,-1,0,0) |
| 16.57 | 5.3498 | 50.0 | (0,0,0,2) |
| 17.89 | 4.9575 | 7.4 | (0,1,-1,1) |
| 17.89 | 4.9572 | 7.4 | (1,0,-1,1) |
| 17.89 | 4.9569 | 7.4 | (1,0,-1,-1) |
| 17.90 | 4.9567 | 7.4 | (0,1,-1,-1) |
| 17.90 | 4.9556 | 7.4 | (1,-1,0,-1) |
| 17.90 | 4.9551 | 7.4 | (1,-1,0,1) |
| 23.00 | 3.8666 | 20.0 | (0,1,-1,2) |
| 23.00 | 3.8663 | 19.9 | (1,0,-1,2) |
| 23.00 | 3.8660 | 19.9 | (1,0,-1,-2) |
| 23.01 | 3.8658 | 19.9 | (0,1,-1,-2) |
| 23.01 | 3.8656 | 19.9 | (1,-1,0,-2) |
| 23.01 | 3.8651 | 19.9 | (1,-1,0,2) |
| 24.97 | 3.5665 | 19.2 | (0,0,0,3) |
| 27.62 | 3.2299 | 12.5 | (1,1,-2,0) |
| 27.63 | 3.2286 | 12.5 | (1,-2,1,0) |
| 27.63 | 3.2285 | 12.5 | (2,-1,-1,0) |
| 28.87 | 3.0922 | 4.0 | (1,1,-2,1) |
| 28.88 | 3.0920 | 4.0 | (1,1,-2,-1) |
| 28.88 | 3.0911 | 4.0 | (1,-2,1,-1) |
Energy Properties
Formation Energy/atom
0.29012
eV/atom
Energy/atom
-1.72267
eV/atom
Energy above Hull
0.2901
eV/atom
Uncorrected Energy
-1.7227
eV/atom
Volume/atom
24.15
ų
c/a Ratio
1.6570
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
2.6763
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.006930
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.875
Element Family
Alkali-AlkEarth
Solute Fraction
0.125
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.4634
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
3.8528
J/mol·K
Ω Parameter
4.1375
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
15.891%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1838
smaller = more stable mixing
VEC
2.313
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.875
kJ/mol; negative = exothermic mixing
Entropy Norm
0.4218
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1027860
Reference Citation
The crystal structure and related material properties of CsMg14Fe were obtained from the Materials Project database (MP-ID: mp-1027860, 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_CsMg14Fe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.45700709
_cell_length_b 6.45710421
_cell_length_c 10.69952468
_cell_angle_alpha 89.98914157
_cell_angle_beta 90.00209081
_cell_angle_gamma 119.97135093
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsMg14Fe
_chemical_formula_sum 'Cs1 Mg14 Fe1'
_cell_volume 386.44658101
_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
Cs Cs0 1 0.16661383 0.33332254 0.62500023 1.0
Mg Mg1 1 0.15660384 0.82837227 0.12499537 1.0
Mg Mg2 1 0.17318096 0.83656303 0.62500067 1.0
Mg Mg3 1 0.67164185 0.34336564 0.12500739 1.0
Mg Mg4 1 0.66343630 0.32687558 0.62500018 1.0
Mg Mg5 1 0.67173176 0.82833003 0.12499727 1.0
Mg Mg6 1 0.66340285 0.83653789 0.62500008 1.0
Mg Mg7 1 0.33279194 0.16720123 0.34340523 1.0
Mg Mg8 1 0.33277892 0.16719842 0.90659198 1.0
Mg Mg9 1 0.33280033 0.66560119 0.34343063 1.0
Mg Mg10 1 0.33280185 0.66561759 0.90657465 1.0
Mg Mg11 1 0.83440135 0.16719777 0.34342600 1.0
Mg Mg12 1 0.83440637 0.16719600 0.90657063 1.0
Mg Mg13 1 0.83335281 0.66668381 0.38263100 1.0
Mg Mg14 1 0.83335313 0.66668381 0.86736901 1.0
Fe Fe15 1 0.16670190 0.33325321 0.12499969 1.0
