Ce2(Zn2Ge)3

高熵材料 HEA 传统材料 TRA

MP-ID: mp-11665 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

Ce2(Zn2Ge)3

MP-ID

mp-11665

Elements

Sites

Density

7.1955

g/cm³

Volume

205.53

Å³

Cell a

7.6266

Cell b

7.6266

Cell c

4.0802

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-62m

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

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
23.33	3.8133	3.4	(1,-2,1,0)
23.33	3.8133	6.8	(2,-1,-1,0)
27.00	3.3024	3.2	(2,-2,0,0)
27.00	3.3024	3.2	(0,2,-2,0)
27.00	3.3024	3.2	(2,0,-2,0)
32.13	2.7860	50.0	(1,-2,1,1)
32.13	2.7860	100.0	(2,-1,-1,1)
34.95	2.5670	13.7	(2,-2,0,1)
34.95	2.5670	6.9	(2,0,-2,1)
35.98	2.4964	11.4	(2,-3,1,0)
35.98	2.4964	5.7	(3,-2,-1,0)
35.98	2.4964	11.4	(3,-1,-2,0)
35.98	2.4964	5.7	(2,1,-3,0)
40.99	2.2016	16.0	(3,-3,0,0)
40.99	2.2016	16.0	(0,3,-3,0)
40.99	2.2016	16.0	(3,0,-3,0)
42.45	2.1295	27.5	(2,-3,1,1)
42.45	2.1295	13.7	(3,-2,-1,1)
42.45	2.1295	41.3	(3,-1,-2,1)
44.41	2.0401	37.1	(0,0,0,2)
49.78	1.8319	3.4	(3,-4,1,0)
49.78	1.8319	6.7	(4,-3,-1,0)
49.78	1.8319	6.7	(4,-1,-3,0)
49.78	1.8319	3.4	(3,1,-4,0)

Get direct link

Energy Properties

Formation Energy/atom

-0.38543

eV/atom

Energy/atom

-3.41284

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.7046

eV/atom

Volume/atom

18.68

Å³

c/a Ratio

0.5350

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0315

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.009880

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Zn · 0.545

Element Family

3d-TM

Solute Fraction

0.455

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9949

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.2718

J/mol·K

Ω Parameter

0.2746

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.039%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2940

smaller = more stable mixing

VEC

8.182

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-27.181

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9056

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadmzct aaadszad aaaekupp aaaetwni aaafsers

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-11665

Reference Citation

The crystal structure and related material properties of Ce2(Zn2Ge)3 were obtained from the Materials Project database (MP-ID: mp-11665, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Ce2(Zn2Ge)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.62663035
_cell_length_b   7.62663317
_cell_length_c   4.08018839
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00003427
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce2(Zn2Ge)3
_chemical_formula_sum   'Ce2 Zn6 Ge3'
_cell_volume   205.53048773
_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  0.66666700  0.33333300  0.00000000  1.0
  Ce  Ce1  1  0.33333300  0.66666700  0.00000000  1.0
  Zn  Zn2  1  0.71473407  0.00003513  0.50000000  1.0
  Zn  Zn3  1  -0.00003513  0.71469793  0.50000000  1.0
  Zn  Zn4  1  0.18884075  0.00002303  0.00000000  1.0
  Zn  Zn5  1  0.81118229  0.81115925  -0.00000000  1.0
  Zn  Zn6  1  0.28530207  0.28526593  0.50000000  1.0
  Zn  Zn7  1  -0.00002303  0.18881771  0.00000000  1.0
  Ge  Ge8  1  0.38254951  0.00006584  0.50000000  1.0
  Ge  Ge9  1  0.61751533  0.61745049  0.50000000  1.0
  Ge  Ge10  1  -0.00006484  0.38248467  0.50000000  1.0

Get direct link