Li3Re

传统材料 TRA

MP-ID: mp-983152 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Li3Re

MP-ID

mp-983152

Elements

Sites

Density

5.9938

g/cm³

Volume

114.71

Å³

Cell a

5.4151

Cell b

5.4151

Cell c

4.5172

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

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
18.92	4.6896	61.3	(1,0,-1,0)
27.41	3.2534	50.0	(1,-1,0,1)
27.41	3.2534	100.0	(1,0,-1,1)
33.09	2.7076	41.3	(2,-1,-1,0)
33.09	2.7076	20.6	(1,1,-2,0)
38.39	2.3448	12.9	(2,0,-2,0)
39.92	2.2586	15.5	(0,0,0,2)
43.48	2.0811	54.8	(2,0,-2,1)
44.53	2.0349	13.9	(1,0,-1,2)
51.56	1.7725	3.0	(3,-2,-1,0)
51.56	1.7725	5.9	(3,-1,-2,0)
52.78	1.7344	22.4	(2,-1,-1,2)
52.78	1.7344	11.2	(1,1,-2,2)
55.71	1.6500	28.8	(3,-1,-2,1)
55.71	1.6500	14.4	(2,1,-3,1)
56.58	1.6267	2.8	(2,-2,0,2)
56.58	1.6267	5.7	(2,0,-2,2)
59.10	1.5632	4.0	(3,-3,0,0)
59.10	1.5632	8.0	(3,0,-3,0)
65.06	1.4336	13.5	(1,0,-1,3)
67.13	1.3944	5.4	(3,-1,-2,2)
67.13	1.3944	2.7	(2,1,-3,2)
69.42	1.3538	6.1	(4,-2,-2,0)
69.42	1.3538	3.1	(2,2,-4,0)

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Energy Properties

Formation Energy/atom

0.83600

eV/atom

Energy/atom

-14.05668

eV/atom

Energy above Hull

0.8360

eV/atom

Uncorrected Energy

-3.7068

eV/atom

Volume/atom

14.34

Å³

c/a Ratio

0.8342

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.6144

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.022790

μB/Å³

Elastic Properties

K_VRH

-18.964

GPa

G_VRH

-74.316

GPa

Young's Modulus E

GPa

Poisson Ratio ν

Pugh Ratio K/G

0.255

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

-5.869

Lame λ

30.580

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Li · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.521

Family

Binary Alloy

Matrix Element

Li · 0.750

Related Tasks

Related computation task IDs (2)

aaaceaol aaadccey

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-983152

Reference Citation

The crystal structure and related material properties of Li3Re were obtained from the Materials Project database (MP-ID: mp-983152, 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_Li3Re
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.41511685
_cell_length_b   5.41511685
_cell_length_c   4.51716300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00001036
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Re
_chemical_formula_sum   'Li6 Re2'
_cell_volume   114.71283506
_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  0.16960000  0.33919900  0.25000000  1.0
  Li  Li1  1  0.66080100  0.83040000  0.25000000  1.0
  Li  Li2  1  0.16960000  0.83040000  0.25000000  1.0
  Li  Li3  1  0.83040000  0.66080100  0.75000000  1.0
  Li  Li4  1  0.33919900  0.16960000  0.75000000  1.0
  Li  Li5  1  0.83040000  0.16960000  0.75000000  1.0
  Re  Re6  1  0.33333300  0.66666700  0.75000000  1.0
  Re  Re7  1  0.66666700  0.33333300  0.25000000  1.0

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