Li3Pt

Traditional Materials TRA

MP-ID: mp-976322 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Li3Pt

MP-ID

mp-976322

Elements

Sites

Density

6.3814

g/cm³

Volume

56.18

Å³

Cell a

4.5791

Cell b

4.5791

Cell c

4.5791

α Angle

129.20

β Angle

129.20

γ Angle

74.69

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

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 23)

2θ	d (Å)	I	hkl
24.45	3.6403	28.4	(1,1,-1)
25.77	3.4573	100.0	(1,0,-1)
32.22	2.7779	28.4	(1,-1,0)
40.86	2.2084	37.0	(2,0,-1)
43.85	2.0647	24.7	(2,1,-2)
46.22	1.9643	13.1	(1,-1,1)
50.12	1.8202	5.2	(2,2,-2)
52.97	1.7287	14.3	(2,0,-2)
53.67	1.7079	27.5	(2,-1,-1)
60.84	1.5225	9.5	(2,2,-3)
65.60	1.4231	15.1	(3,0,-2)
67.43	1.3890	4.3	(2,-2,0)
68.75	1.3654	6.6	(3,2,-3)
70.54	1.3351	7.5	(3,1,-3)
72.89	1.2977	5.6	(3,-1,-1)
73.48	1.2888	5.5	(2,-1,-2)
76.71	1.2423	4.9	(2,-2,1)
78.89	1.2134	1.1	(3,3,-3)
81.94	1.1757	10.1	(3,-1,-2)
83.97	1.1525	3.9	(3,0,-3)
86.89	1.1211	7.4	(4,1,-3)
87.78	1.1120	4.3	(3,3,-4)
88.56	1.1042	4.3	(4,0,-2)

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Energy Properties

Formation Energy/atom

-0.45310

eV/atom

Energy/atom

-15.11506

eV/atom

Energy above Hull

0.0040

eV/atom

Uncorrected Energy

-3.3631

eV/atom

Volume/atom

14.05

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0009

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Li · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.719

Family

Binary Alloy

Matrix Element

Li · 0.750

Related Tasks

Related computation task IDs (2)

aaacdooe aaadxlcj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-976322

Reference Citation

The crystal structure and related material properties of Li3Pt were obtained from the Materials Project database (MP-ID: mp-976322, 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_Li3Pt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.57913988
_cell_length_b   4.57913988
_cell_length_c   4.57913988
_cell_angle_alpha   129.19664734
_cell_angle_beta   129.19664734
_cell_angle_gamma   74.69436505
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Pt
_chemical_formula_sum   'Li3 Pt1'
_cell_volume   56.18255776
_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  0.75000000  0.25000000  0.50000000  1.0
  Li  Li1  1  0.25000000  0.75000000  0.50000000  1.0
  Li  Li2  1  0.50000000  0.50000000  0.00000000  1.0
  Pt  Pt3  1  0.00000000  0.00000000  0.00000000  1.0

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