CeMg6Fe

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1022236 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

CeMg6Fe

MP-ID

mp-1022236

Elements

Sites

Density

3.1194

g/cm³

Volume

181.94

Å³

Cell a

6.7049

Cell b

6.7049

Cell c

4.8795

α Angle

90.00

β Angle

90.00

γ Angle

123.96

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
14.97	5.9190	56.3	(1,-1,0,0)
15.94	5.5612	100.0	(1,0,-1,0)
18.18	4.8795	10.4	(0,0,0,1)
23.63	3.7651	11.5	(1,-1,0,1)
24.27	3.6678	21.7	(1,0,-1,1)
26.66	3.3441	15.7	(2,-1,-1,0)
26.66	3.3441	15.7	(1,-2,1,0)
28.33	3.1498	12.4	(1,1,-2,0)
30.20	2.9595	4.5	(2,-2,0,0)
32.19	2.7806	59.9	(2,0,-2,0)
32.46	2.7585	18.1	(2,-1,-1,1)
33.87	2.6463	4.6	(1,1,-2,1)
35.48	2.5305	62.9	(2,-2,0,1)
36.84	2.4397	35.6	(0,0,0,2)
37.22	2.4159	58.4	(2,0,-2,1)
39.97	2.2556	9.8	(1,-1,0,2)
40.37	2.2342	19.5	(1,0,-1,2)
40.71	2.2163	7.8	(3,-2,-1,0)
41.89	2.1568	6.2	(3,-1,-2,0)
43.78	2.0676	7.6	(2,1,-3,0)
44.92	2.0179	8.2	(3,-2,-1,1)
44.92	2.0179	8.2	(2,-3,1,1)
46.01	1.9727	7.9	(3,-1,-2,1)
46.05	1.9710	14.1	(2,-1,-1,2)

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Energy Properties

Formation Energy/atom

0.20035

eV/atom

Energy/atom

-2.82337

eV/atom

Energy above Hull

0.2166

eV/atom

Uncorrected Energy

-2.8234

eV/atom

Volume/atom

22.74

Å³

c/a Ratio

0.7278

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.9086

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.004990

μB/Å³

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

1.3200

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.365%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1913

smaller = more stable mixing

VEC

2.875

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.875

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacgeeu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1022236

Reference Citation

The crystal structure and related material properties of CeMg6Fe were obtained from the Materials Project database (MP-ID: mp-1022236, 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_CeMg6Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.70492197
_cell_length_b   6.70492142
_cell_length_c   4.87948439
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   123.96050672
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeMg6Fe
_chemical_formula_sum   'Ce1 Mg6 Fe1'
_cell_volume   181.94383061
_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  0.29229914  0.20770086  0.75000000  1.0
  Mg  Mg1  1  0.17625734  0.83126774  0.25000000  1.0
  Mg  Mg2  1  0.66873226  0.32374266  0.25000000  1.0
  Mg  Mg3  1  0.68032143  0.81967857  0.25000000  1.0
  Mg  Mg4  1  0.31933595  0.69019838  0.75000000  1.0
  Mg  Mg5  1  0.80980162  0.18066405  0.75000000  1.0
  Mg  Mg6  1  0.83887378  0.66112622  0.75000000  1.0
  Fe  Fe7  1  0.21437848  0.28562152  0.25000000  1.0

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