CeMg2Ag

高熵材料 HEA 传统材料 TRA

MP-ID: mp-31175 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

CeMg2Ag

MP-ID

mp-31175

Elements

Sites

Density

5.3026

g/cm³

Volume

92.88

Å³

Cell a

5.0833

Cell b

5.0833

Cell c

5.0833

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

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 11)

2θ	d (Å)	I	hkl
21.41	4.1505	1.8	(1,1,1)
24.77	3.5944	54.5	(1,1,0)
35.31	2.5417	100.0	(2,1,1)
41.67	2.1675	1.0	(2,2,1)
43.61	2.0753	16.0	(2,2,2)
50.80	1.7972	17.3	(2,2,0)
57.32	1.6075	21.0	(3,2,1)
63.38	1.4674	34.8	(3,3,2)
74.69	1.2708	10.6	(4,2,2)
80.10	1.1981	10.0	(4,3,3)
85.41	1.1367	15.1	(4,3,1)

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Energy Properties

Formation Energy/atom

0.00512

eV/atom

Energy/atom

-3.00508

eV/atom

Energy above Hull

0.1219

eV/atom

Uncorrected Energy

-3.0051

eV/atom

Volume/atom

23.22

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.0016

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.010780

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.500

Element Family

Alkali-AlkEarth

Solute Fraction

0.500

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.3714

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.041%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3059

smaller = more stable mixing

VEC

4.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-24.141

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadmrxl aaadrmsr aaadygac aaaeqyai aaafbwaa

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-31175

Reference Citation

The crystal structure and related material properties of CeMg2Ag were obtained from the Materials Project database (MP-ID: mp-31175, 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_CeMg2Ag
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.08329307
_cell_length_b   5.08329307
_cell_length_c   5.08329307
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeMg2Ag
_chemical_formula_sum   'Ce1 Mg2 Ag1'
_cell_volume   92.87962411
_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  0.50000000  0.50000000  0.50000000  1.0
  Mg  Mg1  1  0.25000000  0.25000000  0.25000000  1.0
  Mg  Mg2  1  0.75000000  0.75000000  0.75000000  1.0
  Ag  Ag3  1  0.00000000  0.00000000  0.00000000  1.0

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