Ce2(CuGe)3

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1025560 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Ce2(CuGe)3

MP-ID

mp-1025560

Elements

Sites

Density

7.5893

g/cm³

Volume

150.71

Å³

Cell a

8.8251

Cell b

8.8251

Cell c

4.1594

α Angle

90.00

β Angle

90.00

γ Angle

152.28

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
10.32	8.5681	1.2	(1,-1,0)
20.73	4.2840	1.8	(2,-2,0)
23.78	3.7418	5.3	(1,-1,1)
26.22	3.3987	2.9	(2,-1,0)
29.94	2.9842	6.1	(2,-2,1)
30.60	2.9220	20.2	(1,0,1)
31.32	2.8560	3.0	(3,-3,0)
33.66	2.6626	46.7	(3,-2,0)
34.07	2.6319	100.0	(2,-1,1)
38.23	2.3544	19.7	(3,-3,1)
40.21	2.2425	10.0	(3,-2,1)
42.19	2.1420	2.6	(4,-4,0)
42.77	2.1144	30.1	(1,1,0)
43.52	2.0797	28.6	(0,0,2)
47.76	1.9043	21.5	(4,-4,1)
48.20	1.8878	3.9	(4,-3,1)
49.52	1.8408	1.5	(2,0,1)
52.72	1.7362	10.9	(5,-4,0)
53.08	1.7253	2.4	(3,-1,1)
53.96	1.6994	1.3	(4,-2,0)
54.59	1.6812	1.3	(3,-3,2)
56.12	1.6390	21.2	(3,-2,2)
57.52	1.6022	1.3	(5,-4,1)
58.69	1.5731	11.0	(4,-2,1)

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Energy Properties

Formation Energy/atom

-0.43018

eV/atom

Energy/atom

-5.18525

eV/atom

Energy above Hull

0.1038

eV/atom

Uncorrected Energy

-5.1853

eV/atom

Volume/atom

18.84

Å³

c/a Ratio

0.4713

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.1636

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.007720

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cu · 0.375

Element Family

3d-TM

Solute Fraction

0.625

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0822

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9974

J/mol·K

Ω Parameter

0.3654

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.973%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3647

smaller = more stable mixing

VEC

6.375

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-30.301

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9851

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaadecnk aaadvrtm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025560

Reference Citation

The crystal structure and related material properties of Ce2(CuGe)3 were obtained from the Materials Project database (MP-ID: mp-1025560, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Ce2(CuGe)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.82509230
_cell_length_b   8.82509230
_cell_length_c   4.15943600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   152.27541897
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce2(CuGe)3
_chemical_formula_sum   'Ce2 Cu3 Ge3'
_cell_volume   150.70687580
_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  0.16452900  0.83547100  0.50000000  1.0
  Ce  Ce1  1  0.37673800  0.62326200  0.00000000  1.0
  Cu  Cu2  1  0.79830900  0.20169100  0.50000000  1.0
  Cu  Cu3  1  0.01559600  0.98440400  0.00000000  1.0
  Cu  Cu4  1  0.59306900  0.40693100  0.00000000  1.0
  Ge  Ge5  1  0.93431800  0.06568200  0.50000000  1.0
  Ge  Ge6  1  0.52265800  0.47734200  0.50000000  1.0
  Ge  Ge7  1  0.73278200  0.26721800  0.00000000  1.0

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