CeGeRu2C

High-Entropy Materials HEA

MP-ID: mp-3250413 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

CeGeRu2C

MP-ID

mp-3250413

Elements

Sites

Density

8.7755

g/cm³

Volume

161.56

Å³

Cell a

5.9351

Cell b

5.9351

Cell c

7.2495

α Angle

90.00

β Angle

90.00

γ Angle

140.75

Space Group

Cmcm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

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
15.85	5.5904	5.7	(1,-1,0)
24.56	3.6247	2.4	(0,0,2)
26.74	3.3343	1.8	(1,0,1)
26.74	3.3343	1.8	(0,1,1)
29.37	3.0414	12.8	(1,-1,2)
32.90	2.7225	30.9	(2,-1,0)
32.90	2.7225	30.9	(1,-2,0)
34.39	2.6080	48.5	(2,-2,1)
34.39	2.6079	100.0	(1,0,2)
35.21	2.5487	31.4	(2,-1,1)
35.21	2.5487	31.4	(1,-2,1)
40.68	2.2181	29.8	(1,-1,3)
40.76	2.2135	19.7	(2,-2,2)
41.48	2.1769	4.8	(2,-1,2)
41.48	2.1769	4.8	(1,-2,2)
44.59	2.0321	15.2	(1,0,3)
44.59	2.0321	15.2	(0,1,3)
45.51	1.9933	38.4	(1,1,0)
48.88	1.8635	1.9	(3,-3,0)
50.35	1.8124	9.5	(0,0,4)
50.50	1.8073	8.7	(2,-1,3)
50.50	1.8073	8.7	(1,-2,3)
50.57	1.8048	2.5	(3,-3,1)
53.34	1.7175	2.8	(3,-2,2)

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Energy Properties

Formation Energy/atom

-0.52192

eV/atom

Energy/atom

-21.62370

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.6237

eV/atom

Volume/atom

16.16

Å³

c/a Ratio

1.2215

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0072

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000040

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ru · 0.400

Element Family

4d-TM

Solute Fraction

0.600

Interstitial Fraction

0.200

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3322

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0757

J/mol·K

Ω Parameter

0.6464

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

26.191%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4808

smaller = more stable mixing

VEC

5.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-38.780

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9610

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcyhx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3250413

Reference Citation

The crystal structure and related material properties of CeGeRu2C were obtained from the Materials Project database (MP-ID: mp-3250413, 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_CeGeRu2C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.93507904
_cell_length_b   5.93507685
_cell_length_c   7.24946235
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   140.75224957
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeGeRu2C
_chemical_formula_sum   'Ce2 Ge2 Ru4 C2'
_cell_volume   161.56201975
_cell_formula_units_Z   2
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  0.55150455  0.44849545  0.25000000  1.0
  Ce  Ce1  1  0.44849545  0.55150455  0.75000000  1.0
  Ge  Ge2  1  0.27067605  0.72932395  0.25000000  1.0
  Ge  Ge3  1  0.72932395  0.27067605  0.75000000  1.0
  Ru  Ru4  1  0.83809465  0.16190535  0.05777367  1.0
  Ru  Ru5  1  0.16190535  0.83809465  0.94222633  1.0
  Ru  Ru6  1  0.16190535  0.83809465  0.55777367  1.0
  Ru  Ru7  1  0.83809465  0.16190535  0.44222633  1.0
  C  C8  1  0.00000000  0.00000000  0.00000000  1.0
  C  C9  1  0.00000000  0.00000000  0.50000000  1.0

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