FeCoGe

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1025047 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

FeCoGe

MP-ID

mp-1025047

Elements

Sites

Density

8.6078

g/cm³

Volume

72.31

Å³

Cell a

4.0704

Cell b

4.0704

Cell c

5.0395

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

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 13)

2θ	d (Å)	I	hkl
25.26	3.5251	1.2	(1,0,-1,0)
30.96	2.8886	2.1	(1,0,-1,1)
35.63	2.5197	11.8	(0,0,0,2)
44.18	2.0499	100.0	(1,0,-1,2)
44.52	2.0352	77.3	(2,-1,-1,0)
44.52	2.0352	38.6	(1,1,-2,0)
58.28	1.5833	16.7	(2,-1,-1,2)
64.52	1.4443	29.9	(2,0,-2,2)
75.45	1.2599	7.3	(0,0,0,4)
81.77	1.1778	9.8	(3,-2,-1,2)
81.77	1.1778	19.5	(3,-1,-2,2)
82.00	1.1750	5.8	(3,-3,0,0)
82.00	1.1750	11.6	(3,0,-3,0)

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Energy Properties

Formation Energy/atom

-0.10511

eV/atom

Energy/atom

-6.84726

eV/atom

Energy above Hull

0.0683

eV/atom

Uncorrected Energy

-6.8473

eV/atom

Volume/atom

12.05

Å³

c/a Ratio

1.2381

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.4065

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.074770

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Fe · 0.333

Element Family

3d-TM

Solute Fraction

0.667

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

2.9968

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

0.376%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.0759

smaller = more stable mixing

VEC

7.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

4.867

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadoove aaadwbjy aaadyjzt aaaesqew aaafbiwp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025047

Reference Citation

The crystal structure and related material properties of FeCoGe were obtained from the Materials Project database (MP-ID: mp-1025047, 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_FeCoGe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.07043242
_cell_length_b   4.07043242
_cell_length_c   5.03948100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000681
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeCoGe
_chemical_formula_sum   'Fe2 Co2 Ge2'
_cell_volume   72.30985842
_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
  Fe  Fe0  1  0.00000000  0.00000000  0.00000000  1.0
  Fe  Fe1  1  0.00000000  0.00000000  0.50000000  1.0
  Co  Co2  1  0.33333300  0.66666700  0.75000000  1.0
  Co  Co3  1  0.66666700  0.33333300  0.25000000  1.0
  Ge  Ge4  1  0.33333300  0.66666700  0.25000000  1.0
  Ge  Ge5  1  0.66666700  0.33333300  0.75000000  1.0

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