Li4LaPt2

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3295766 · Space group: P4_2/mnm (#136)

Materials Project API

Basic Information

Formula

Li4LaPt2

MP-ID

mp-3295766

Elements

Sites

Density

7.4760

g/cm³

Volume

247.36

Å³

Cell a

7.6738

Cell b

7.6738

Cell c

4.2007

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4_2/mnm

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
16.34	5.4262	31.0	(1,1,0)
23.18	3.8369	22.3	(2,0,0)
24.15	3.6847	1.5	(1,0,1)
25.96	3.4318	29.5	(2,1,0)
26.84	3.3216	100.0	(1,1,1)
33.02	2.7131	43.7	(2,2,0)
33.72	2.6577	47.3	(2,1,1)
37.05	2.4267	2.1	(3,1,0)
39.54	2.2791	3.8	(2,2,1)
41.33	2.1848	42.1	(3,0,1)
42.47	2.1283	4.1	(3,2,0)
43.05	2.1013	35.4	(3,1,1)
43.07	2.1003	17.2	(0,0,2)
46.36	1.9587	4.4	(1,1,2)
47.39	1.9185	8.9	(4,0,0)
47.92	1.8985	3.6	(3,2,1)
48.94	1.8612	17.6	(4,1,0)
49.47	1.8424	6.2	(2,0,2)
50.46	1.8087	7.6	(3,3,0)
50.98	1.7915	9.6	(2,1,2)
53.88	1.7016	1.9	(4,1,1)
55.30	1.6613	4.1	(3,3,1)
55.31	1.6608	20.4	(2,2,2)
58.07	1.5885	5.3	(4,2,1)

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Energy Properties

Formation Energy/atom

-0.64959

eV/atom

Energy/atom

-20.97346

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.9735

eV/atom

Volume/atom

17.67

Å³

c/a Ratio

0.5474

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0005

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

Li · 0.571

Element Family

Alkali-AlkEarth

Solute Fraction

0.429

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9557

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9457

J/mol·K

Ω Parameter

0.1076

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.337%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5779

smaller = more stable mixing

VEC

3.857

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-74.818

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnkg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295766

Reference Citation

The crystal structure and related material properties of Li4LaPt2 were obtained from the Materials Project database (MP-ID: mp-3295766, 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_Li4LaPt2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.67379045
_cell_length_b   7.67379045
_cell_length_c   4.20065104
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4LaPt2
_chemical_formula_sum   'Li8 La2 Pt4'
_cell_volume   247.36398915
_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
  Li  Li0  1  0.35115470  0.09832876  0.50000000  1.0
  Li  Li1  1  0.64884530  0.90167124  0.50000000  1.0
  Li  Li2  1  0.85115470  0.40167124  0.00000000  1.0
  Li  Li3  1  0.14884530  0.59832876  0.00000000  1.0
  Li  Li4  1  0.09832876  0.35115470  0.50000000  1.0
  Li  Li5  1  0.90167124  0.64884530  0.50000000  1.0
  Li  Li6  1  0.40167124  0.85115470  0.00000000  1.0
  Li  Li7  1  0.59832876  0.14884530  0.00000000  1.0
  La  La8  1  0.50000000  0.50000000  0.50000000  1.0
  La  La9  1  0.00000000  0.00000000  0.00000000  1.0
  Pt  Pt10  1  0.79126747  0.20873253  0.50000000  1.0
  Pt  Pt11  1  0.20873253  0.79126747  0.50000000  1.0
  Pt  Pt12  1  0.29126747  0.29126747  0.00000000  1.0
  Pt  Pt13  1  0.70873253  0.70873253  0.00000000  1.0

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