Ce(Ge2Rh3)2

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1103596 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

Ce(Ge2Rh3)2

MP-ID

mp-1103596

Elements

Sites

Density

10.1886

g/cm³

Volume

170.82

Å³

Cell a

7.1685

Cell b

7.1685

Cell c

3.8384

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

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
14.27	6.2081	2.9	(1,0,-1,0)
27.32	3.2648	2.5	(1,0,-1,1)
28.76	3.1041	4.2	(2,0,-2,0)
34.23	2.6197	23.4	(2,-1,-1,1)
37.25	2.4136	100.0	(2,0,-2,1)
38.36	2.3464	33.3	(3,-1,-2,0)
43.74	2.0694	8.9	(3,0,-3,0)
45.30	2.0020	35.7	(3,-1,-2,1)
47.37	1.9192	25.3	(0,0,0,2)
50.08	1.8215	13.6	(3,0,-3,1)
50.96	1.7921	25.7	(4,-2,-2,0)
56.36	1.6324	1.3	(2,0,-2,2)
58.78	1.5710	7.7	(4,-1,-3,1)
59.57	1.5520	1.3	(4,0,-4,0)
62.52	1.4856	15.5	(3,-1,-2,2)
64.79	1.4389	5.4	(4,0,-4,1)
65.54	1.4242	3.7	(5,-2,-3,0)
66.44	1.4072	5.0	(3,0,-3,2)
69.37	1.3547	2.3	(5,-1,-4,0)
70.53	1.3353	7.7	(5,-2,-3,1)
72.11	1.3099	17.8	(4,-2,-2,2)
74.24	1.2775	4.4	(5,-1,-4,1)
76.76	1.2416	5.4	(5,0,-5,0)
79.41	1.2068	1.1	(4,0,-4,2)

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Energy Properties

Formation Energy/atom

-0.74320

eV/atom

Energy/atom

-6.98092

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.7921

eV/atom

Volume/atom

15.53

Å³

c/a Ratio

0.5355

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0491

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000290

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Rh · 0.545

Element Family

4d-TM

Solute Fraction

0.455

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9165

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.6195

J/mol·K

Ω Parameter

1.2363

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.004%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3277

smaller = more stable mixing

VEC

6.636

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.834

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8342

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadmzxm aaadsslw aaaektnc aaaetybo aaafiert

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1103596

Reference Citation

The crystal structure and related material properties of Ce(Ge2Rh3)2 were obtained from the Materials Project database (MP-ID: mp-1103596, 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_Ce(Ge2Rh3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.16848710
_cell_length_b   7.16848710
_cell_length_c   3.83843391
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999960
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce(Ge2Rh3)2
_chemical_formula_sum   'Ce1 Ge4 Rh6'
_cell_volume   170.82039292
_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  0.00000000  -0.00000000  0.00000000  1.0
  Ge  Ge1  1  0.66666700  0.33333300  0.00000000  1.0
  Ge  Ge2  1  0.19835318  0.80164682  0.50000000  1.0
  Ge  Ge3  1  0.19835318  0.39670736  0.50000000  1.0
  Ge  Ge4  1  0.60329264  0.80164682  0.50000000  1.0
  Rh  Rh5  1  0.46693510  0.53306490  0.00000000  1.0
  Rh  Rh6  1  0.46693510  0.93386820  0.00000000  1.0
  Rh  Rh7  1  0.06613180  0.53306490  -0.00000000  1.0
  Rh  Rh8  1  0.80111508  0.19888492  0.50000000  1.0
  Rh  Rh9  1  0.80111508  0.60223016  0.50000000  1.0
  Rh  Rh10  1  0.39776984  0.19888492  0.50000000  1.0

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