Gd2Th(GaNi)3

高熵材料 HEA

MP-ID: mp-3250522 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Gd2Th(GaNi)3

MP-ID

mp-3250522

Elements

Sites

Density

9.3949

g/cm³

Volume

164.69

Å³

Cell a

7.1015

Cell b

7.0005

Cell c

3.8440

α Angle

90.00

β Angle

90.00

γ Angle

120.48

Space Group

Amm2

Point Group

mm2

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
14.47	6.1202	13.7	(1,0,0)
14.68	6.0332	1.2	(0,1,0)
23.14	3.8440	17.1	(0,0,1)
25.08	3.5507	11.5	(2,-1,0)
25.45	3.4998	10.6	(1,1,0)
25.45	3.4998	10.6	(1,-2,0)
27.40	3.2552	13.3	(1,0,1)
29.18	3.0601	14.4	(2,0,0)
29.18	3.0601	14.4	(2,-2,0)
29.61	3.0166	12.5	(0,2,0)
34.38	2.6083	48.2	(2,-1,1)
34.66	2.5879	58.8	(1,1,1)
34.66	2.5879	58.8	(1,-2,1)
37.57	2.3941	100.0	(2,0,1)
37.91	2.3731	56.8	(0,2,1)
38.77	2.3229	35.8	(3,-1,0)
39.19	2.2989	13.7	(2,1,0)
39.19	2.2989	13.7	(2,-3,0)
39.44	2.2849	19.7	(1,2,0)
44.41	2.0401	13.1	(3,0,0)
45.08	2.0111	11.9	(0,3,0)
45.63	1.9881	7.0	(3,-1,1)
46.00	1.9730	11.6	(2,1,1)
47.29	1.9220	38.9	(0,0,2)

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Energy Properties

Formation Energy/atom

-0.61540

eV/atom

Energy/atom

-26.23126

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-26.2313

eV/atom

Volume/atom

18.30

Å³

c/a Ratio

0.5413

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

14.5000

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.088040

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ga · 0.333

Element Family

PostTransition-Noble

Solute Fraction

0.667

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3108

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.8979

J/mol·K

Ω Parameter

0.5507

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.555%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2995

smaller = more stable mixing

VEC

5.222

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-25.018

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9455

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcymc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3250522

Reference Citation

The crystal structure and related material properties of Gd2Th(GaNi)3 were obtained from the Materials Project database (MP-ID: mp-3250522, 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_Gd2Th(GaNi)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.10145476
_cell_length_b   7.00046583
_cell_length_c   3.84399944
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.47836307
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Gd2Th(GaNi)3
_chemical_formula_sum   'Gd2 Th1 Ga3 Ni3'
_cell_volume   164.69276990
_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
  Gd  Gd0  1  0.99913295  0.41488052  0.50000000  1.0
  Gd  Gd1  1  0.58425142  0.58511948  0.50000000  1.0
  Th  Th2  1  0.42165043  0.00000000  0.50000000  1.0
  Ga  Ga3  1  0.99099267  0.75376637  0.00000000  1.0
  Ga  Ga4  1  0.23722631  0.24623363  0.00000000  1.0
  Ga  Ga5  1  0.77296048  0.00000000  0.00000000  1.0
  Ni  Ni6  1  0.33224651  0.67773755  0.00000000  1.0
  Ni  Ni7  1  0.65450996  0.32226245  0.00000000  1.0
  Ni  Ni8  1  0.00702927  0.00000000  0.50000000  1.0

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