GaCo2Ni

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-1018060 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

GaCo2Ni

MP-ID

mp-1018060

Elements

Sites

Density

8.9143

g/cm³

Volume

45.88

Å³

Cell a

4.3736

Cell b

4.3736

Cell c

4.3736

α Angle

131.56

β Angle

131.56

γ Angle

70.93

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

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 5)

2θ	d (Å)	I	hkl
43.80	2.0668	100.0	(1,1,0)
50.89	1.7944	31.4	(1,-1,1)
51.30	1.7811	15.3	(2,2,-2)
74.83	1.2688	9.1	(0,0,2)
75.16	1.2641	18.1	(3,1,-1)

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Energy Properties

Formation Energy/atom

-0.12402

eV/atom

Energy/atom

-12.59726

eV/atom

Energy above Hull

0.0753

eV/atom

Uncorrected Energy

-5.8891

eV/atom

Volume/atom

11.47

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.8513

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.062150

μB/Å³

Elastic Properties

K_VRH

177.040

GPa

G_VRH

60.729

GPa

Young's Modulus E

163.493

GPa

Poisson Ratio ν

0.346

Pugh Ratio K/G

2.915

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

2.611

Lame λ

136.554

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Co · 0.500

Element Family

3d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

2.1156

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

3.531%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.0367

smaller = more stable mixing

VEC

7.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.687

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaacitia aaaddoji aaadwjln aaaetugo aaafsjhd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1018060

Reference Citation

The crystal structure and related material properties of GaCo2Ni were obtained from the Materials Project database (MP-ID: mp-1018060, 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_GaCo2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.37357224
_cell_length_b   4.37357224
_cell_length_c   4.37357224
_cell_angle_alpha   131.55547191
_cell_angle_beta   131.55547191
_cell_angle_gamma   70.93202332
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaCo2Ni
_chemical_formula_sum   'Ga1 Co2 Ni1'
_cell_volume   45.87687725
_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
  Ga  Ga0  1  0.00000000  0.00000000  0.00000000  1.0
  Co  Co1  1  0.75000000  0.25000000  0.50000000  1.0
  Co  Co2  1  0.25000000  0.75000000  0.50000000  1.0
  Ni  Ni3  1  0.50000000  0.50000000  0.00000000  1.0

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