Ta9Cu2GePt2

高熵材料 HEA

MP-ID: mp-3295652 · Space group: I4/mcm (#140)

Materials Project API

Basic Information

Formula

Ta9Cu2GePt2

MP-ID

mp-3295652

Elements

Sites

Density

16.1674

g/cm³

Volume

455.71

Å³

Cell a

5.1367

Cell b

9.7628

Cell c

9.7628

α Angle

86.03

β Angle

74.75

γ Angle

74.75

Space Group

I4/mcm

Point Group

4/mmm

Crystal System

Tetragonal

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
9.39	9.4189	11.4	(0,1,0)
18.84	4.7095	4.4	(0,2,0)
26.77	3.3301	5.6	(0,2,2)
28.43	3.1396	2.3	(0,3,0)
30.00	2.9785	9.5	(0,3,1)
32.75	2.7348	4.6	(1,-1,-2)
34.33	2.6123	2.9	(0,3,2)
34.33	2.6123	2.9	(0,3,-2)
34.93	2.5683	39.5	(2,1,1)
37.53	2.3963	2.6	(2,0,0)
38.05	2.3649	86.5	(1,-2,-2)
38.22	2.3547	27.0	(0,4,0)
39.45	2.2844	2.2	(0,4,1)
39.99	2.2548	48.6	(2,1,-1)
40.48	2.2286	100.0	(1,-1,-3)
41.17	2.1929	3.9	(2,0,-1)
42.94	2.1061	42.5	(0,4,2)
44.55	2.0337	33.5	(2,-1,-1)
44.55	2.0337	11.2	(2,3,3)
45.00	2.0144	9.6	(1,-2,-3)
45.00	2.0144	15.9	(1,4,3)
49.19	1.8521	4.5	(1,-1,-4)
49.19	1.8521	4.5	(1,5,2)
52.31	1.7491	2.0	(0,5,2)

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Energy Properties

Formation Energy/atom

-0.36294

eV/atom

Energy/atom

-41.49634

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-41.4963

eV/atom

Volume/atom

16.28

Å³

c/a Ratio

1.9006

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0006

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

Ta · 0.643

Element Family

5d-TM

Solute Fraction

0.357

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0285

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.5511

J/mol·K

Ω Parameter

1.0191

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.453%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2938

smaller = more stable mixing

VEC

6.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-22.547

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7419

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnfw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295652

Reference Citation

The crystal structure and related material properties of Ta9Cu2GePt2 were obtained from the Materials Project database (MP-ID: mp-3295652, 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_Ta9Cu2GePt2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13668427
_cell_length_b   9.76281423
_cell_length_c   9.76281438
_cell_angle_alpha   86.03150491
_cell_angle_beta   74.74746570
_cell_angle_gamma   74.74746394
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta9Cu2GePt2
_chemical_formula_sum   'Ta18 Cu4 Ge2 Pt4'
_cell_volume   455.70692543
_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
  Ta  Ta0  1  0.75000000  0.50000000  0.50000000  1.0
  Ta  Ta1  1  0.25000000  0.50000000  0.50000000  1.0
  Ta  Ta2  1  0.79062540  0.77887226  0.63987495  1.0
  Ta  Ta3  1  0.20937460  0.22112774  0.36012505  1.0
  Ta  Ta4  1  0.70937460  0.36012505  0.22112774  1.0
  Ta  Ta5  1  0.29062540  0.63987495  0.77887226  1.0
  Ta  Ta6  1  0.56949965  0.63987495  0.22112774  1.0
  Ta  Ta7  1  0.43050035  0.36012505  0.77887226  1.0
  Ta  Ta8  1  0.06949965  0.22112774  0.63987495  1.0
  Ta  Ta9  1  0.93050035  0.77887226  0.36012505  1.0
  Ta  Ta10  1  0.58429071  0.07676412  0.75465546  1.0
  Ta  Ta11  1  0.41570929  0.92323588  0.24534454  1.0
  Ta  Ta12  1  0.91570929  0.24534454  0.92323588  1.0
  Ta  Ta13  1  0.08429071  0.75465546  0.07676412  1.0
  Ta  Ta14  1  0.66105483  0.75465546  0.92323588  1.0
  Ta  Ta15  1  0.33894517  0.24534454  0.07676412  1.0
  Ta  Ta16  1  0.16105483  0.92323588  0.75465546  1.0
  Ta  Ta17  1  0.83894517  0.07676412  0.24534454  1.0
  Cu  Cu18  1  0.50000000  0.00000000  0.50000000  1.0
  Cu  Cu19  1  0.00000000  0.00000000  0.50000000  1.0
  Cu  Cu20  1  0.50000000  0.50000000  0.00000000  1.0
  Cu  Cu21  1  0.00000000  0.50000000  0.00000000  1.0
  Ge  Ge22  1  0.25000000  0.00000000  0.00000000  1.0
  Ge  Ge23  1  0.75000000  0.00000000  0.00000000  1.0
  Pt  Pt24  1  0.12960678  0.50000000  0.24078643  1.0
  Pt  Pt25  1  0.87039322  0.50000000  0.75921357  1.0
  Pt  Pt26  1  0.37039322  0.75921357  0.50000000  1.0
  Pt  Pt27  1  0.62960678  0.24078643  0.50000000  1.0

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