CeMg14Cu

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1099091 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

CeMg14Cu

MP-ID

mp-1099091

Elements

Sites

Density

2.4796

g/cm³

Volume

364.26

Å³

Cell a

6.4632

Cell b

6.4632

Cell c

10.0690

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
8.78	10.0690	6.7	(0,0,0,1)
15.83	5.5973	40.6	(1,0,-1,0)
17.62	5.0345	10.5	(0,0,0,2)
18.13	4.8922	10.4	(1,0,-1,1)
23.77	3.7432	29.5	(1,0,-1,2)
26.56	3.3563	1.6	(0,0,0,3)
27.60	3.2316	10.7	(2,-1,-1,0)
29.02	3.0770	4.4	(2,-1,-1,1)
31.07	2.8785	4.3	(1,0,-1,3)
31.98	2.7987	29.4	(2,0,-2,0)
32.94	2.7196	13.4	(2,-1,-1,2)
33.23	2.6964	2.9	(2,0,-2,1)
35.67	2.5173	23.1	(0,0,0,4)
36.74	2.4461	100.0	(2,0,-2,2)
39.24	2.2958	8.6	(1,0,-1,4)
42.04	2.1495	1.0	(2,0,-2,3)
42.74	2.1156	2.0	(1,2,-3,0)
42.74	2.1156	4.0	(3,-1,-2,0)
43.72	2.0704	2.4	(3,-1,-2,1)
45.69	1.9859	5.5	(2,-1,-1,4)
46.57	1.9504	11.1	(3,-1,-2,2)
48.65	1.8716	17.6	(2,0,-2,4)
48.81	1.8658	2.2	(3,0,-3,0)
51.03	1.7897	2.0	(3,-1,-2,3)

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Energy Properties

Formation Energy/atom

0.05428

eV/atom

Energy/atom

-6.19933

eV/atom

Energy above Hull

0.0995

eV/atom

Uncorrected Energy

-1.9571

eV/atom

Volume/atom

22.77

Å³

c/a Ratio

1.5579

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0353

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000100

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

0.6128

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.356%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1529

smaller = more stable mixing

VEC

2.625

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.031

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacknwt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1099091

Reference Citation

The crystal structure and related material properties of CeMg14Cu were obtained from the Materials Project database (MP-ID: mp-1099091, 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_CeMg14Cu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.46322565
_cell_length_b   6.46322582
_cell_length_c   10.06903228
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999909
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeMg14Cu
_chemical_formula_sum   'Ce1 Mg14 Cu1'
_cell_volume   364.26464178
_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  0.16666700  0.33333300  0.62500000  1.0
  Mg  Mg1  1  0.16389167  0.83194533  0.12500000  1.0
  Mg  Mg2  1  0.18004074  0.84001987  0.62500000  1.0
  Mg  Mg3  1  0.66805467  0.33610833  0.12500000  1.0
  Mg  Mg4  1  0.65998013  0.31995926  0.62500000  1.0
  Mg  Mg5  1  0.66805467  0.83194533  0.12500000  1.0
  Mg  Mg6  1  0.65998013  0.84001987  0.62500000  1.0
  Mg  Mg7  1  0.33047662  0.16952338  0.36245370  1.0
  Mg  Mg8  1  0.33047662  0.16952338  0.88754630  1.0
  Mg  Mg9  1  0.33047662  0.66095425  0.36245370  1.0
  Mg  Mg10  1  0.33047662  0.66095425  0.88754630  1.0
  Mg  Mg11  1  0.83904575  0.16952338  0.36245370  1.0
  Mg  Mg12  1  0.83904575  0.16952338  0.88754630  1.0
  Mg  Mg13  1  0.83333300  0.66666700  0.38233218  1.0
  Mg  Mg14  1  0.83333300  0.66666700  0.86766782  1.0
  Cu  Cu15  1  0.16666700  0.33333300  0.12500000  1.0

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