Li(Pt3O4)4

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3293468 · Space group: Fm-3 (#202)

Materials Project API

Basic Information

Formula

Li(Pt3O4)4

MP-ID

mp-3293468

Elements

Sites

Density

12.1565

g/cm³

Volume

355.69

Å³

Cell a

7.9530

Cell b

7.9530

Cell c

7.9530

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3

Point Group

m-3

Crystal System

Cubic

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
22.36	3.9765	40.1	(1,0,-1)
31.83	2.8118	2.4	(2,0,2)
31.83	2.8118	1.2	(2,2,0)
35.70	2.5150	100.0	(2,1,-1)
39.24	2.2958	14.7	(2,-1,-1)
39.24	2.2958	4.9	(3,3,2)
45.63	1.9882	3.0	(2,0,-2)
51.38	1.7783	6.1	(3,-1,2)
51.38	1.7783	2.9	(4,3,1)
56.70	1.6234	12.0	(0,4,0)
56.70	1.6234	12.0	(4,0,0)
59.24	1.5597	2.1	(1,-2,3)
59.24	1.5597	21.6	(3,1,-2)
61.72	1.5030	1.3	(2,-3,1)
61.72	1.5030	9.3	(4,1,-1)
66.51	1.4059	11.1	(4,4,0)
71.13	1.3255	2.0	(3,-2,3)
71.13	1.3255	3.1	(5,5,2)
75.62	1.2575	1.2	(4,-2,2)
77.84	1.2272	16.2	(3,2,-3)
77.84	1.2272	4.5	(6,5,3)
80.03	1.1990	1.5	(5,0,-1)
88.69	1.1029	4.2	(5,-2,1)
88.69	1.1029	1.5	(7,5,4)

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Energy Properties

Formation Energy/atom

-0.68189

eV/atom

Energy/atom

-25.36464

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.3646

eV/atom

Volume/atom

12.27

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.9011

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002530

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.552

Element Family

Metalloid-Nonmetal

Solute Fraction

0.448

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8094

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.7290

J/mol·K

Ω Parameter

1.1225

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.573%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6682

smaller = more stable mixing

VEC

6.379

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.338

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7367

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjzw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293468

Reference Citation

The crystal structure and related material properties of Li(Pt3O4)4 were obtained from the Materials Project database (MP-ID: mp-3293468, 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_Li(Pt3O4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.95296202
_cell_length_b   7.95296267
_cell_length_c   7.95296273
_cell_angle_alpha   60.00000377
_cell_angle_beta   60.00000107
_cell_angle_gamma   60.00000575
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li(Pt3O4)4
_chemical_formula_sum   'Li1 Pt12 O16'
_cell_volume   355.69014838
_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
  Li  Li0  1  0.00000000  0.00000000  0.00000000  1.0
  Pt  Pt1  1  0.37635339  0.87474106  0.12525894  1.0
  Pt  Pt2  1  0.62364661  0.12525894  0.87474106  1.0
  Pt  Pt3  1  0.62364661  0.87474106  0.37635339  1.0
  Pt  Pt4  1  0.12525894  0.87474106  0.62364661  1.0
  Pt  Pt5  1  0.62364661  0.37635339  0.12525894  1.0
  Pt  Pt6  1  0.37635339  0.12525894  0.62364661  1.0
  Pt  Pt7  1  0.87474106  0.37635339  0.62364661  1.0
  Pt  Pt8  1  0.12525894  0.62364661  0.37635339  1.0
  Pt  Pt9  1  0.12525894  0.37635339  0.87474106  1.0
  Pt  Pt10  1  0.37635339  0.62364661  0.87474106  1.0
  Pt  Pt11  1  0.87474106  0.12525894  0.37635339  1.0
  Pt  Pt12  1  0.87474106  0.62364661  0.12525894  1.0
  O  O13  1  0.64459128  0.11846924  0.11846924  1.0
  O  O14  1  0.37311192  0.88066525  0.37311192  1.0
  O  O15  1  0.11846924  0.11846924  0.64459128  1.0
  O  O16  1  0.88153076  0.88153076  0.88153076  1.0
  O  O17  1  0.62688808  0.62688808  0.11933475  1.0
  O  O18  1  0.37311192  0.37311192  0.37311192  1.0
  O  O19  1  0.62688808  0.11933475  0.62688808  1.0
  O  O20  1  0.35540872  0.88153076  0.88153076  1.0
  O  O21  1  0.37311192  0.37311192  0.88066525  1.0
  O  O22  1  0.11933475  0.62688808  0.62688808  1.0
  O  O23  1  0.62688808  0.62688808  0.62688808  1.0
  O  O24  1  0.88153076  0.35540872  0.88153076  1.0
  O  O25  1  0.11846924  0.11846924  0.11846924  1.0
  O  O26  1  0.88153076  0.88153076  0.35540872  1.0
  O  O27  1  0.88066525  0.37311192  0.37311192  1.0
  O  O28  1  0.11846924  0.64459128  0.11846924  1.0

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