CsMg14Fe

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1027881 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

CsMg14Fe

MP-ID

mp-1027881

Elements

Sites

Density

2.2531

g/cm³

Volume

389.88

Å³

Cell a

6.5977

Cell b

6.3429

Cell c

10.6246

α Angle

90.00

β Angle

90.00

γ Angle

118.73

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
8.32	10.6246	80.6	(0,0,1)
15.32	5.7854	18.0	(1,0,0)
15.93	5.5620	11.9	(1,-1,0)
16.69	5.3123	21.1	(0,0,2)
17.45	5.0810	27.9	(1,0,1)
18.00	4.9276	6.8	(1,-1,1)
18.00	4.9276	6.8	(0,1,1)
22.73	3.9129	13.7	(1,0,2)
23.15	3.8416	13.8	(1,-1,2)
25.15	3.5415	7.9	(0,0,3)
27.06	3.2955	9.2	(2,-1,0)
28.14	3.1715	5.5	(1,-2,0)
28.35	3.1476	10.7	(2,-1,1)
28.35	3.1476	10.7	(1,1,1)
29.39	3.0390	9.8	(1,-2,1)
29.57	3.0205	6.9	(1,0,3)
29.91	2.9874	18.4	(1,-1,3)
30.91	2.8927	3.7	(2,0,0)
31.96	2.8004	16.5	(2,-1,2)
32.07	2.7911	5.3	(2,0,1)
32.19	2.7810	45.6	(2,-2,0)
32.89	2.7231	7.9	(1,-2,2)
33.30	2.6904	12.2	(2,-2,1)
33.74	2.6561	47.9	(0,0,4)

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Energy Properties

Formation Energy/atom

0.32096

eV/atom

Energy/atom

-1.69183

eV/atom

Energy above Hull

0.3210

eV/atom

Uncorrected Energy

-1.6918

eV/atom

Volume/atom

24.37

Å³

c/a Ratio

1.6104

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0225

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000060

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.875

Element Family

Alkali-AlkEarth

Solute Fraction

0.125

Interstitial Fraction

0.000

High-Entropy Alloy Features

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

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.583

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgmnx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1027881

Reference Citation

The crystal structure and related material properties of CsMg14Fe were obtained from the Materials Project database (MP-ID: mp-1027881, 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   6.59765733
_cell_length_b   6.34291361
_cell_length_c   10.62455829
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   118.73076858
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsMg14Fe
_chemical_formula_sum   'Cs1 Mg14 Fe1'
_cell_volume   389.88240535
_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  0.08981933  0.79490916  0.12500000  1.0
  Mg  Mg1  1  0.16836685  0.33418293  0.62500000  1.0
  Mg  Mg2  1  0.17918498  0.83959199  0.62500000  1.0
  Mg  Mg3  1  0.60211164  0.30178935  0.12500000  1.0
  Mg  Mg4  1  0.66377681  0.32390844  0.62500000  1.0
  Mg  Mg5  1  0.60211164  0.80032129  0.12500000  1.0
  Mg  Mg6  1  0.66377681  0.83986737  0.62500000  1.0
  Mg  Mg7  1  0.34902582  0.18627615  0.37787564  1.0
  Mg  Mg8  1  0.34902582  0.18627615  0.87212436  1.0
  Mg  Mg9  1  0.34902582  0.66275067  0.37787564  1.0
  Mg  Mg10  1  0.34902582  0.66275067  0.87212436  1.0
  Mg  Mg11  1  0.86976470  0.18488285  0.34470618  1.0
  Mg  Mg12  1  0.86976470  0.18488285  0.90529382  1.0
  Mg  Mg13  1  0.82941133  0.66470616  0.40667828  1.0
  Mg  Mg14  1  0.82941133  0.66470616  0.84332172  1.0
  Fe  Fe15  1  0.23639661  0.36819781  0.12500000  1.0

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