La2Cu2PPt6

高熵材料 HEA

MP-ID: mp-3250396 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

La2Cu2PPt6

MP-ID

mp-3250396

Elements

Sites

Density

13.6657

g/cm³

Volume

195.19

Å³

Cell a

9.1991

Cell b

9.1991

Cell c

4.0719

α Angle

90.00

β Angle

90.00

γ Angle

145.50

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
17.02	5.2110	32.1	(1,0,0)
20.22	4.3926	8.4	(2,-2,0)
21.83	4.0719	24.5	(0,0,1)
22.27	3.9924	2.1	(2,-1,0)
22.27	3.9924	2.1	(1,-2,0)
24.09	3.6944	9.5	(1,-1,1)
27.81	3.2085	11.9	(1,0,1)
29.92	2.9862	11.3	(2,-2,1)
30.25	2.9544	2.0	(3,-2,0)
30.25	2.9544	2.0	(2,-3,0)
31.38	2.8507	100.0	(2,-1,1)
32.83	2.7283	21.7	(1,1,0)
34.42	2.6055	26.0	(2,0,0)
37.61	2.3913	87.3	(3,-2,1)
37.61	2.3913	87.3	(2,-3,1)
37.84	2.3774	22.2	(3,-3,1)
38.86	2.3176	59.0	(3,-1,0)
39.52	2.2804	1.2	(4,-3,0)
39.77	2.2665	36.4	(1,1,1)
41.10	2.1963	55.1	(4,-4,0)
41.13	2.1947	14.1	(2,0,1)
44.50	2.0360	67.1	(0,0,2)
45.01	2.0142	33.5	(3,-1,1)
45.01	2.0142	33.5	(1,-3,1)

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Energy Properties

Formation Energy/atom

-0.96918

eV/atom

Energy/atom

-37.25205

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-37.2521

eV/atom

Volume/atom

17.74

Å³

c/a Ratio

0.4426

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

Pt · 0.545

Element Family

5d-TM

Solute Fraction

0.455

Interstitial Fraction

0.091

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1685

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.7151

J/mol·K

Ω Parameter

0.4124

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.473%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4416

smaller = more stable mixing

VEC

8.455

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-37.831

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8429

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcyhg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3250396

Reference Citation

The crystal structure and related material properties of La2Cu2PPt6 were obtained from the Materials Project database (MP-ID: mp-3250396, 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_La2Cu2PPt6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.19910776
_cell_length_b   9.19910680
_cell_length_c   4.07192160
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   145.49571287
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2Cu2PPt6
_chemical_formula_sum   'La2 Cu2 P1 Pt6'
_cell_volume   195.19382712
_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
  La  La0  1  0.61857099  0.37331351  0.50000000  1.0
  La  La1  1  0.37331351  0.61857099  0.50000000  1.0
  Cu  Cu2  1  0.19480631  0.79094393  0.50000000  1.0
  Cu  Cu3  1  0.79094393  0.19480631  0.50000000  1.0
  P  P4  1  0.22261291  0.22261291  0.00000000  1.0
  Pt  Pt5  1  0.11367269  0.88578121  0.00000000  1.0
  Pt  Pt6  1  0.88578121  0.11367269  0.00000000  1.0
  Pt  Pt7  1  0.49151020  0.98756280  0.00000000  1.0
  Pt  Pt8  1  0.98756280  0.49151020  0.00000000  1.0
  Pt  Pt9  1  0.99966165  0.99966165  0.50000000  1.0
  Pt  Pt10  1  0.63516080  0.63516080  0.00000000  1.0

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