CaMg14Fe

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1028200 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

CaMg14Fe

MP-ID

mp-1028200

Elements

Sites

Density

1.9714

g/cm³

Volume

367.41

Å³

Cell a

6.4485

Cell b

6.4048

Cell c

10.2488

α Angle

90.00

β Angle

90.00

γ Angle

119.78

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
8.63	10.2488	14.5	(0,0,1)
15.83	5.5972	3.9	(1,0,0)
17.30	5.1244	3.0	(0,0,2)
18.06	4.9123	5.0	(1,0,1)
18.15	4.8866	1.7	(1,-1,1)
23.54	3.7796	2.4	(1,0,2)
29.22	3.0567	1.6	(1,-2,1)
30.66	2.9160	1.4	(1,0,3)
30.72	2.9106	1.1	(1,-1,3)
31.98	2.7986	12.6	(2,0,0)
32.20	2.7796	25.4	(2,-2,0)
32.98	2.7157	1.1	(1,-2,2)
33.40	2.6827	1.9	(2,-2,1)
35.02	2.5622	37.8	(0,0,4)
36.59	2.4562	50.9	(2,0,2)
36.78	2.4433	100.0	(2,-2,2)
41.90	2.1561	1.2	(2,-2,3)
46.60	1.9489	1.0	(3,-2,2)
48.15	1.8898	7.5	(2,0,4)
48.31	1.8839	7.6	(2,-2,4)
48.31	1.8839	7.6	(0,2,4)
57.14	1.6121	8.5	(4,-2,0)
57.14	1.6121	8.5	(2,2,0)
57.56	1.6012	8.4	(2,-4,0)

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Energy Properties

Formation Energy/atom

0.11735

eV/atom

Energy/atom

-1.96404

eV/atom

Energy above Hull

0.1337

eV/atom

Uncorrected Energy

-1.9640

eV/atom

Volume/atom

22.96

Å³

c/a Ratio

1.5893

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.9476

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.008020

μB/Å³

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

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

Related Tasks

Related computation task IDs (1)

aaacgnae

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1028200

Reference Citation

The crystal structure and related material properties of CaMg14Fe were obtained from the Materials Project database (MP-ID: mp-1028200, 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   6.44853778
_cell_length_b   6.40482726
_cell_length_c   10.24884031
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.77603127
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMg14Fe
_chemical_formula_sum   'Ca1 Mg14 Fe1'
_cell_volume   367.40896666
_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  0.16053668  0.33026784  0.12500000  1.0
  Mg  Mg1  1  0.16885387  0.33442644  0.62500000  1.0
  Mg  Mg2  1  0.16363745  0.83181823  0.62500000  1.0
  Mg  Mg3  1  0.65582976  0.31784365  0.12500000  1.0
  Mg  Mg4  1  0.66460081  0.33650454  0.62500000  1.0
  Mg  Mg5  1  0.65582976  0.83798510  0.12500000  1.0
  Mg  Mg6  1  0.66460081  0.82809527  0.62500000  1.0
  Mg  Mg7  1  0.33241522  0.15575432  0.37400502  1.0
  Mg  Mg8  1  0.33241522  0.15575432  0.87599498  1.0
  Mg  Mg9  1  0.33241522  0.67666190  0.37400502  1.0
  Mg  Mg10  1  0.33241522  0.67666190  0.87599498  1.0
  Mg  Mg11  1  0.82902087  0.16451094  0.38536581  1.0
  Mg  Mg12  1  0.82902087  0.16451094  0.86463419  1.0
  Mg  Mg13  1  0.84584700  0.67292400  0.35766824  1.0
  Mg  Mg14  1  0.84584700  0.67292400  0.89233176  1.0
  Fe  Fe15  1  0.18671425  0.84335663  0.12500000  1.0

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