Cu3B5Pt9

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1105186 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

Cu3B5Pt9

MP-ID

mp-1105186

Elements

Sites

Density

15.8332

g/cm³

Volume

209.80

Å³

Cell a

9.0462

Cell b

9.0462

Cell c

2.9604

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-62m

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
19.63	4.5231	2.0	(2,-1,-1,0)
22.70	3.9171	7.3	(2,0,-2,0)
30.18	2.9611	48.2	(3,-1,-2,0)
30.19	2.9604	4.3	(0,0,0,1)
32.33	2.7692	47.9	(1,0,-1,1)
34.34	2.6114	32.8	(3,0,-3,0)
36.27	2.4770	28.7	(2,-1,-1,1)
38.10	2.3618	22.8	(2,0,-2,1)
39.86	2.2616	7.4	(4,-2,-2,0)
41.56	2.1728	76.8	(4,-1,-3,0)
43.21	2.0935	100.0	(3,-1,-2,1)
46.36	1.9586	22.5	(4,0,-4,0)
46.36	1.9584	5.6	(3,0,-3,1)
50.80	1.7973	1.7	(5,-2,-3,0)
50.80	1.7971	48.7	(4,-2,-2,1)
52.22	1.7516	1.8	(4,-1,-3,1)
53.61	1.7096	2.1	(5,-1,-4,0)
56.32	1.6334	6.5	(4,0,-4,1)
58.95	1.5669	4.9	(5,0,-5,0)
60.24	1.5363	6.8	(5,-2,-3,1)
61.50	1.5077	1.6	(6,-3,-3,0)
62.76	1.4805	2.8	(6,-2,-4,0)
62.78	1.4802	15.0	(0,0,0,2)
66.44	1.4071	6.1	(6,-1,-5,0)

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Energy Properties

Formation Energy/atom

-0.24935

eV/atom

Energy/atom

-31.58239

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-31.5824

eV/atom

Volume/atom

12.34

Å³

c/a Ratio

0.3273

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

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

Pt · 0.529

Element Family

5d-TM

Solute Fraction

0.471

Interstitial Fraction

0.294

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0027

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.3368

J/mol·K

Ω Parameter

0.7430

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.489%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1532

smaller = more stable mixing

VEC

8.118

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-22.564

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9127

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadnfew aaadtfky aaaelnwu aaaetxhe aaafsesc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1105186

Reference Citation

The crystal structure and related material properties of Cu3B5Pt9 were obtained from the Materials Project database (MP-ID: mp-1105186, 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_Cu3B5Pt9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.04620584
_cell_length_b   9.04620584
_cell_length_c   2.96035153
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999968
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu3B5Pt9
_chemical_formula_sum   'Cu3 B5 Pt9'
_cell_volume   209.80065938
_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
  Cu  Cu0  1  0.45779380  -0.00000000  -0.00000000  1.0
  Cu  Cu1  1  -0.00000000  0.45779380  -0.00000000  1.0
  Cu  Cu2  1  0.54220620  0.54220620  0.00000000  1.0
  B  B3  1  0.81128459  -0.00000000  0.50000000  1.0
  B  B4  1  -0.00000000  0.81128459  0.50000000  1.0
  B  B5  1  0.18871541  0.18871541  0.50000000  1.0
  B  B6  1  0.66666700  0.33333300  0.00000000  1.0
  B  B7  1  0.33333300  0.66666700  0.00000000  1.0
  Pt  Pt8  1  0.80390792  0.53821696  0.50000000  1.0
  Pt  Pt9  1  0.46178304  0.26569096  0.50000000  1.0
  Pt  Pt10  1  0.73430904  0.19609208  0.50000000  1.0
  Pt  Pt11  1  0.26569096  0.46178304  0.50000000  1.0
  Pt  Pt12  1  0.19609208  0.73430904  0.50000000  1.0
  Pt  Pt13  1  0.53821696  0.80390792  0.50000000  1.0
  Pt  Pt14  1  0.17699945  0.00000000  -0.00000000  1.0
  Pt  Pt15  1  0.00000000  0.17699945  0.00000000  1.0
  Pt  Pt16  1  0.82300055  0.82300055  0.00000000  1.0

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