TmZnGa3Ni

高熵材料 HEA

MP-ID: mp-3250977 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

TmZnGa3Ni

MP-ID

mp-3250977

Elements

Sites

Density

8.5949

g/cm³

Volume

194.05

Å³

Cell a

7.7996

Cell b

7.7996

Cell c

6.3369

α Angle

90.00

β Angle

90.00

γ Angle

149.78

Space Group

Cmcm

Point Group

mmm

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
11.75	7.5299	10.6	(1,-1,0)
18.30	4.8485	16.9	(1,-1,1)
22.65	3.9262	7.1	(0,1,0)
22.65	3.9262	7.1	(1,0,0)
23.63	3.7650	7.6	(2,-2,0)
26.71	3.3375	8.9	(0,1,1)
26.71	3.3375	8.9	(1,0,1)
28.16	3.1685	12.6	(0,0,2)
28.24	3.1600	3.4	(1,-2,0)
28.24	3.1600	3.4	(2,-1,0)
31.64	2.8279	12.3	(1,-2,1)
31.64	2.8279	12.3	(2,-1,1)
35.77	2.5100	5.3	(3,-3,0)
36.44	2.4657	100.0	(0,1,2)
36.44	2.4657	100.0	(1,0,2)
37.08	2.4242	31.2	(2,-2,2)
37.15	2.4204	42.5	(2,-3,0)
37.15	2.4204	42.5	(3,-2,0)
38.58	2.3336	72.6	(3,-3,1)
39.87	2.2611	45.5	(2,-3,1)
39.87	2.2611	45.5	(3,-2,1)
40.31	2.2374	43.9	(2,-1,2)
44.55	2.0338	17.6	(1,-1,3)
44.56	2.0334	76.2	(1,1,0)

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Energy Properties

Formation Energy/atom

-0.53523

eV/atom

Energy/atom

-15.59218

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.5922

eV/atom

Volume/atom

16.17

Å³

c/a Ratio

0.8125

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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 · 0.500

Element Family

PostTransition-Noble

Solute Fraction

0.500

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2425

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.3298

J/mol·K

Ω Parameter

0.7475

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.660%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2180

smaller = more stable mixing

VEC

7.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-11.855

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8962

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahczdp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3250977

Reference Citation

The crystal structure and related material properties of TmZnGa3Ni were obtained from the Materials Project database (MP-ID: mp-3250977, 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_TmZnGa3Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.79964132
_cell_length_b   7.79964305
_cell_length_c   6.33690698
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   149.77636025
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TmZnGa3Ni
_chemical_formula_sum   'Tm2 Zn2 Ga6 Ni2'
_cell_volume   194.05267104
_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
  Tm  Tm0  1  0.87544964  0.12455036  0.75000000  1.0
  Tm  Tm1  1  0.12455036  0.87544964  0.25000000  1.0
  Zn  Zn2  1  0.50000000  0.50000000  0.00000000  1.0
  Zn  Zn3  1  0.50000000  0.50000000  0.50000000  1.0
  Ga  Ga4  1  0.06634162  0.93365838  0.75000000  1.0
  Ga  Ga5  1  0.93365838  0.06634162  0.25000000  1.0
  Ga  Ga6  1  0.68256376  0.31743624  0.95163047  1.0
  Ga  Ga7  1  0.31743624  0.68256376  0.04836953  1.0
  Ga  Ga8  1  0.68256376  0.31743624  0.54836953  1.0
  Ga  Ga9  1  0.31743624  0.68256376  0.45163047  1.0
  Ni  Ni10  1  0.22109066  0.77890934  0.75000000  1.0
  Ni  Ni11  1  0.77890934  0.22109066  0.25000000  1.0

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