CaMg14Fe

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1028193 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

CaMg14Fe

MP-ID

mp-1028193

Elements

Sites

Density

2.0262

g/cm³

Volume

357.48

Å³

Cell a

6.3940

Cell b

6.3940

Cell c

10.0966

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-6m2

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
8.76	10.0966	5.4	(0,0,0,1)
16.01	5.5374	12.8	(1,0,-1,0)
17.57	5.0483	3.4	(0,0,0,2)
18.27	4.8551	2.8	(1,0,-1,1)
23.85	3.7306	6.6	(1,0,-1,2)
27.91	3.1970	2.7	(2,-1,-1,0)
31.10	2.8760	1.3	(1,0,-1,3)
32.33	2.7687	25.8	(2,0,-2,0)
32.33	2.7687	12.9	(0,2,-2,0)
33.17	2.7010	3.1	(2,-1,-1,2)
35.57	2.5242	34.8	(0,0,0,4)
37.03	2.4276	100.0	(2,0,-2,2)
37.03	2.4276	50.0	(0,2,-2,2)
38.85	2.3179	1.7	(2,-1,-1,3)
39.22	2.2968	2.2	(1,0,-1,4)
42.27	2.1382	2.4	(2,0,-2,3)
45.80	1.9811	1.5	(2,-1,-1,4)
47.00	1.9334	1.2	(3,-1,-2,2)
47.00	1.9334	2.3	(2,1,-3,2)
47.95	1.8971	1.3	(1,0,-1,5)
48.82	1.8653	14.5	(2,0,-2,4)
48.82	1.8653	7.3	(0,2,-2,4)
56.40	1.6315	1.4	(2,0,-2,5)
57.67	1.5985	8.7	(4,-2,-2,0)

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Energy Properties

Formation Energy/atom

0.16441

eV/atom

Energy/atom

-1.91697

eV/atom

Energy above Hull

0.1808

eV/atom

Uncorrected Energy

-1.9170

eV/atom

Volume/atom

22.34

Å³

c/a Ratio

1.5791

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0155

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000040

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

2.3484

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.841%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1508

smaller = more stable mixing

VEC

2.375

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.625

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.702

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgmzx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1028193

Reference Citation

The crystal structure and related material properties of CaMg14Fe were obtained from the Materials Project database (MP-ID: mp-1028193, 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_CaMg14Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.39401291
_cell_length_b   6.39401239
_cell_length_c   10.09661594
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000274
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMg14Fe
_chemical_formula_sum   'Ca1 Mg14 Fe1'
_cell_volume   357.48139067
_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
  Ca  Ca0  1  0.16666700  0.33333300  0.12500000  1.0
  Mg  Mg1  1  0.17678701  0.83839300  0.12500000  1.0
  Mg  Mg2  1  0.16006831  0.83003365  0.62500000  1.0
  Mg  Mg3  1  0.66160700  0.32321299  0.12500000  1.0
  Mg  Mg4  1  0.66996635  0.33993169  0.62500000  1.0
  Mg  Mg5  1  0.66160700  0.83839300  0.12500000  1.0
  Mg  Mg6  1  0.66996635  0.83003365  0.62500000  1.0
  Mg  Mg7  1  0.32837603  0.17162397  0.39564141  1.0
  Mg  Mg8  1  0.32837603  0.17162397  0.85435859  1.0
  Mg  Mg9  1  0.32837603  0.65675306  0.39564141  1.0
  Mg  Mg10  1  0.32837603  0.65675306  0.85435859  1.0
  Mg  Mg11  1  0.84324694  0.17162397  0.39564141  1.0
  Mg  Mg12  1  0.84324694  0.17162397  0.85435859  1.0
  Mg  Mg13  1  0.83333300  0.66666700  0.36589654  1.0
  Mg  Mg14  1  0.83333300  0.66666700  0.88410346  1.0
  Fe  Fe15  1  0.16666700  0.33333300  0.62500000  1.0

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