ErCo2GeC

高熵材料 HEA

MP-ID: mp-3250459 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

ErCo2GeC

MP-ID

mp-3250459

Elements

Sites

Density

9.3121

g/cm³

Volume

131.88

Å³

Cell a

5.5848

Cell b

5.5848

Cell c

6.7560

α Angle

90.00

β Angle

90.00

γ Angle

141.26

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
16.83	5.2687	1.2	(1,-1,0)
21.39	4.1547	5.2	(1,-1,1)
25.48	3.4952	9.7	(0,1,0)
25.48	3.4952	9.7	(1,0,0)
26.38	3.3780	20.5	(0,0,2)
31.46	2.8437	12.6	(1,-1,2)
34.03	2.6343	1.8	(2,-2,0)
35.21	2.5490	18.9	(1,-2,0)
35.21	2.5490	18.9	(2,-1,0)
36.61	2.4544	50.4	(2,-2,1)
37.01	2.4290	100.0	(1,0,2)
37.72	2.3849	77.9	(2,-1,1)
43.57	2.0773	17.7	(2,-2,2)
43.71	2.0708	18.0	(1,-1,3)
48.06	1.8931	11.8	(1,0,3)
49.18	1.8525	29.4	(1,1,0)
51.70	1.7680	3.3	(3,-2,1)
53.53	1.7118	4.1	(2,-2,3)
53.94	1.6997	4.5	(3,-3,1)
54.21	1.6919	1.0	(2,0,1)
54.31	1.6890	11.5	(0,0,4)
54.36	1.6877	11.4	(1,-2,3)
54.36	1.6877	11.4	(2,-1,3)
56.67	1.6243	5.6	(1,1,2)

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Energy Properties

Formation Energy/atom

-0.46622

eV/atom

Energy/atom

-17.30885

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.3089

eV/atom

Volume/atom

13.19

Å³

c/a Ratio

1.2097

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Co · 0.400

Element Family

3d-TM

Solute Fraction

0.600

Interstitial Fraction

0.200

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

1.5049

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

24.716%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4172

smaller = more stable mixing

VEC

7.600

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-15.268

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9610

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcyjr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3250459

Reference Citation

The crystal structure and related material properties of ErCo2GeC were obtained from the Materials Project database (MP-ID: mp-3250459, 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_ErCo2GeC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.58483787
_cell_length_b   5.58483811
_cell_length_c   6.75600470
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   141.25630058
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ErCo2GeC
_chemical_formula_sum   'Er2 Co4 Ge2 C2'
_cell_volume   131.87814463
_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
  Er  Er0  1  0.54884303  0.45115697  0.25000000  1.0
  Er  Er1  1  0.45115697  0.54884303  0.75000000  1.0
  Co  Co2  1  0.83938637  0.16061363  0.05586050  1.0
  Co  Co3  1  0.16061363  0.83938637  0.94413950  1.0
  Co  Co4  1  0.16061363  0.83938637  0.55586050  1.0
  Co  Co5  1  0.83938637  0.16061363  0.44413950  1.0
  Ge  Ge6  1  0.27009502  0.72990498  0.25000000  1.0
  Ge  Ge7  1  0.72990498  0.27009502  0.75000000  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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