Tb2Ga7Ni2Au

高熵材料 HEA

MP-ID: mp-3293724 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Tb2Ga7Ni2Au

MP-ID

mp-3293724

Elements

Sites

Density

9.2409

g/cm³

Volume

201.30

Å³

Cell a

4.0894

Cell b

6.4141

Cell c

7.9429

α Angle

90.66

β Angle

104.92

γ Angle

90.00

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

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
11.53	7.6746	2.2	(0,0,1)
13.81	6.4137	9.7	(0,1,0)
18.13	4.8929	20.3	(0,1,1)
26.46	3.3689	19.7	(1,-1,0)
27.22	3.2759	6.6	(0,1,2)
27.93	3.1944	16.5	(1,0,1)
30.07	2.9715	4.6	(0,2,-1)
31.19	2.8679	17.3	(1,-1,1)
31.38	2.8510	1.3	(1,1,1)
35.08	2.5582	5.3	(0,0,3)
36.01	2.4938	72.8	(1,2,-1)
36.13	2.4863	100.0	(1,2,0)
36.29	2.4752	22.9	(0,2,-2)
36.60	2.4551	89.3	(1,0,2)
36.74	2.4465	15.5	(0,2,2)
37.70	2.3859	31.8	(0,1,-3)
38.02	2.3665	12.4	(0,1,3)
39.16	2.3001	12.6	(1,-1,2)
39.42	2.2856	35.6	(1,1,2)
39.68	2.2716	7.1	(1,-2,1)
39.99	2.2548	1.8	(1,2,1)
42.27	2.1379	1.5	(0,3,0)
43.82	2.0658	7.8	(0,3,-1)
44.11	2.0532	2.3	(0,3,1)

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Energy Properties

Formation Energy/atom

-0.62567

eV/atom

Energy/atom

-18.71739

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.7174

eV/atom

Volume/atom

16.78

Å³

c/a Ratio

1.9423

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

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

Ga · 0.583

Element Family

PostTransition-Noble

Solute Fraction

0.417

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1187

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.3012

J/mol·K

Ω Parameter

0.6335

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.523%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3584

smaller = more stable mixing

VEC

5.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.444

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8070

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkjs

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293724

Reference Citation

The crystal structure and related material properties of Tb2Ga7Ni2Au were obtained from the Materials Project database (MP-ID: mp-3293724, 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_Tb2Ga7Ni2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.08937847
_cell_length_b   6.41413882
_cell_length_c   7.94286992
_cell_angle_alpha   90.65733422
_cell_angle_beta   104.91729232
_cell_angle_gamma   89.99999887
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb2Ga7Ni2Au
_chemical_formula_sum   'Tb2 Ga7 Ni2 Au1'
_cell_volume   201.30463545
_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
  Tb  Tb0  1  0.87884402  0.76318434  0.75768904  1.0
  Tb  Tb1  1  0.12115598  0.23681566  0.24231096  1.0
  Ga  Ga2  1  0.50000000  0.00000000  0.00000000  1.0
  Ga  Ga3  1  0.07033304  0.73376578  0.14066508  1.0
  Ga  Ga4  1  0.92966696  0.26623422  0.85933492  1.0
  Ga  Ga5  1  0.68510747  0.54588292  0.37021395  1.0
  Ga  Ga6  1  0.31489253  0.45411708  0.62978605  1.0
  Ga  Ga7  1  0.68747531  0.94663670  0.37495062  1.0
  Ga  Ga8  1  0.31252469  0.05336330  0.62504938  1.0
  Ni  Ni9  1  0.22164238  0.74928071  0.44328376  1.0
  Ni  Ni10  1  0.77835762  0.25071929  0.55671624  1.0
  Au  Au11  1  0.50000000  0.50000000  0.00000000  1.0

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