FeNiGe

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1024972 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

FeNiGe

MP-ID

mp-1024972

Elements

Sites

Density

8.6612

g/cm³

Volume

71.77

Å³

Cell a

4.0758

Cell b

4.0758

Cell c

4.9888

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
31.04	2.8815	3.0	(1,0,-1,1)
36.01	2.4944	8.4	(0,0,0,2)
44.46	2.0379	38.0	(1,1,-2,0)
44.46	2.0379	75.9	(2,-1,-1,0)
44.47	2.0371	100.0	(1,0,-1,2)
58.48	1.5782	11.9	(2,-1,-1,2)
64.70	1.4407	20.3	(2,0,-2,2)
64.70	1.4407	10.1	(2,-2,0,2)
76.36	1.2472	7.0	(0,0,0,4)
81.87	1.1766	11.5	(3,0,-3,0)
81.87	1.1766	5.7	(3,-3,0,0)
81.89	1.1764	20.0	(3,-1,-2,2)
81.89	1.1764	10.0	(3,-2,-1,2)

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Energy Properties

Formation Energy/atom

-0.06453

eV/atom

Energy/atom

-6.35559

eV/atom

Energy above Hull

0.1772

eV/atom

Uncorrected Energy

-6.3556

eV/atom

Volume/atom

11.96

Å³

c/a Ratio

1.2240

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.9318

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.040850

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

4.1337

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

0.653%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.0736

smaller = more stable mixing

VEC

7.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

3.499

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadasou aaadooeh aaadutyf aaaeqkti aaafbmvh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1024972

Reference Citation

The crystal structure and related material properties of FeNiGe were obtained from the Materials Project database (MP-ID: mp-1024972, 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_FeNiGe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.07581360
_cell_length_b   4.07581360
_cell_length_c   4.98879100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999346
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeNiGe
_chemical_formula_sum   'Fe2 Ni2 Ge2'
_cell_volume   71.77192555
_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  0.33333300  0.66666700  0.75000000  1.0
  Fe  Fe1  1  0.66666700  0.33333300  0.25000000  1.0
  Ni  Ni2  1  0.00000000  0.00000000  0.00000000  1.0
  Ni  Ni3  1  0.00000000  0.00000000  0.50000000  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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