Li13(Ga7Cu2)3

高熵材料 HEA 传统材料 TRA

MP-ID: mp-31194 · Space group: Im-3 (#204)

Materials Project API

Basic Information

Formula

Li13(Ga7Cu2)3

MP-ID

mp-31194

Elements

Sites

Density

5.2676

g/cm³

Volume

1,220.41

Å³

Cell a

11.6603

Cell b

11.6603

Cell c

11.6603

α Angle

109.47

β Angle

109.47

γ Angle

109.47

Space Group

Im-3

Point Group

m-3

Crystal System

Cubic

Bravais Lattice

Stability

Yes

Packing Fraction

0.6802

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
13.15	6.7321	1.2	(1,1,-1)
16.12	5.4967	29.6	(1,1,0)
18.64	4.7603	2.2	(2,0,0)
20.86	4.2577	77.2	(2,1,-1)
22.88	3.8868	18.0	(1,1,1)
24.74	3.5984	80.7	(2,1,0)
26.48	3.3660	8.5	(2,2,-2)
28.12	3.1735	9.2	(2,2,-1)
29.67	3.0107	13.4	(3,1,-1)
32.58	2.7484	1.7	(2,2,0)
33.95	2.6405	2.7	(3,1,0)
36.55	2.4582	1.4	(3,2,-1)
39.01	2.3091	52.3	(2,2,1)
40.19	2.2440	32.5	(3,1,1)
41.34	2.1842	73.5	(3,2,0)
42.46	2.1289	2.9	(4,2,-2)
43.56	2.0776	9.2	(4,1,0)
44.64	2.0298	5.7	(3,3,-1)
45.70	1.9852	100.0	(4,2,-1)
47.77	1.9041	79.1	(3,2,1)
48.77	1.8671	21.6	(5,1,-1)
49.76	1.8322	13.3	(4,1,1)
50.74	1.7992	2.5	(4,2,0)
51.71	1.7679	7.5	(5,2,-2)

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Energy Properties

Formation Energy/atom

-0.32763

eV/atom

Energy/atom

-8.73779

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-8.7378

eV/atom

Volume/atom

15.26

Å³

c/a Ratio

1.0000

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

Ga · 0.525

Element Family

N/A

Solute Fraction

0.475

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.535

Family

Ga-rich Multi-Component

Matrix Element

Ga · 0.525

Related Tasks

Related computation task IDs (2)

aaacbrww aaagjexp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-31194

Reference Citation

The crystal structure and related material properties of Li13(Ga7Cu2)3 were obtained from the Materials Project database (MP-ID: mp-31194, 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_Li13(Ga7Cu2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.66028189
_cell_length_b   11.66028189
_cell_length_c   11.66028189
_cell_angle_alpha   109.47122063
_cell_angle_beta   109.47122063
_cell_angle_gamma   109.47122063
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li13(Ga7Cu2)3
_chemical_formula_sum   'Li26 Ga42 Cu12'
_cell_volume   1220.40859835
_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  0.79463449  0.29463449  0.50000000  1.0
  Li  Li1  1  0.50000000  0.20536551  0.70536551  1.0
  Li  Li2  1  0.29463449  0.50000000  0.79463449  1.0
  Li  Li3  1  0.50000000  0.79463449  0.29463449  1.0
  Li  Li4  1  0.70536551  0.50000000  0.20536551  1.0
  Li  Li5  1  0.20536551  0.70536551  0.50000000  1.0
  Li  Li6  1  0.00000000  0.00000000  0.62708155  1.0
  Li  Li7  1  -0.00000000  0.62708155  0.00000000  1.0
  Li  Li8  1  0.37291845  0.37291845  0.37291845  1.0
  Li  Li9  1  0.62708155  -0.00000000  -0.00000000  1.0
  Li  Li10  1  -0.00000000  -0.00000000  0.37291845  1.0
  Li  Li11  1  0.00000000  0.37291845  -0.00000000  1.0
  Li  Li12  1  0.62708155  0.62708155  0.62708155  1.0
  Li  Li13  1  0.37291845  0.00000000  0.00000000  1.0
  Li  Li14  1  0.58033725  0.69590611  0.88443113  1.0
  Li  Li15  1  0.88443113  0.18852502  0.30409389  1.0
  Li  Li16  1  0.69590611  0.11556887  0.81147598  1.0
  Li  Li17  1  0.11556887  0.81147598  0.69590611  1.0
  Li  Li18  1  0.30409389  0.11556887  0.41966275  1.0
  Li  Li19  1  0.88443113  0.58033725  0.69590611  1.0
  Li  Li20  1  0.69590611  0.88443113  0.58033725  1.0
  Li  Li21  1  0.30409389  0.88443113  0.18852402  1.0
  Li  Li22  1  0.11556887  0.41966275  0.30409389  1.0
  Li  Li23  1  0.81147498  0.69590611  0.11556887  1.0
  Li  Li24  1  0.41966275  0.30409389  0.11556887  1.0
  Li  Li25  1  0.18852502  0.30409389  0.88443113  1.0
  Ga  Ga26  1  0.09322769  0.50000000  0.59322769  1.0
  Ga  Ga27  1  0.59322769  0.09322769  0.50000000  1.0
  Ga  Ga28  1  0.50000000  0.40677231  0.90677231  1.0
  Ga  Ga29  1  0.40677231  0.90677231  0.50000000  1.0
  Ga  Ga30  1  0.50000000  0.59322769  0.09322769  1.0
  Ga  Ga31  1  0.90677231  0.50000000  0.40677231  1.0
  Ga  Ga32  1  0.09695204  0.15936498  0.25631702  1.0
  Ga  Ga33  1  0.93758607  0.09695204  0.84063502  1.0
  Ga  Ga34  1  0.84063502  0.74368298  0.90304796  1.0
  Ga  Ga35  1  0.74368298  0.90304796  0.84063502  1.0
  Ga  Ga36  1  0.15936498  0.06241393  0.90304796  1.0
  Ga  Ga37  1  0.25631702  0.09695204  0.15936498  1.0
  Ga  Ga38  1  0.15936498  0.25631702  0.09695204  1.0
  Ga  Ga39  1  0.84063502  0.93758607  0.09695204  1.0
  Ga  Ga40  1  0.06241393  0.90304796  0.15936498  1.0
  Ga  Ga41  1  0.90304796  0.84063502  0.74368298  1.0
  Ga  Ga42  1  0.90304796  0.15936498  0.06241393  1.0
  Ga  Ga43  1  0.09695204  0.84063502  0.93758607  1.0
  Ga  Ga44  1  0.03048632  0.24632910  0.59471954  1.0
  Ga  Ga45  1  0.78415722  0.34839144  0.75367090  1.0
  Ga  Ga46  1  0.43576678  0.40528046  0.65160856  1.0
  Ga  Ga47  1  0.40528046  0.65160856  0.43576678  1.0
  Ga  Ga48  1  0.56423322  0.21584278  0.96951368  1.0
  Ga  Ga49  1  0.59471954  0.03048632  0.24632910  1.0
  Ga  Ga50  1  0.24632910  0.59471954  0.03048632  1.0
  Ga  Ga51  1  0.75367090  0.78415722  0.34839144  1.0
  Ga  Ga52  1  0.21584278  0.96951368  0.56423322  1.0
  Ga  Ga53  1  0.65160856  0.43576678  0.40528046  1.0
  Ga  Ga54  1  0.96951368  0.56423322  0.21584278  1.0
  Ga  Ga55  1  0.34839144  0.75367090  0.78415722  1.0
  Ga  Ga56  1  0.96951368  0.75367090  0.40528046  1.0
  Ga  Ga57  1  0.21584278  0.65160856  0.24632910  1.0
  Ga  Ga58  1  0.56423322  0.59471954  0.34839144  1.0
  Ga  Ga59  1  0.59471954  0.34839144  0.56423322  1.0
  Ga  Ga60  1  0.43576678  0.78415722  0.03048632  1.0
  Ga  Ga61  1  0.40528046  0.96951368  0.75367090  1.0
  Ga  Ga62  1  0.75367090  0.40528046  0.96951368  1.0
  Ga  Ga63  1  0.24632910  0.21584278  0.65160856  1.0
  Ga  Ga64  1  0.78415722  0.03048632  0.43576678  1.0
  Ga  Ga65  1  0.34839144  0.56423322  0.59471954  1.0
  Ga  Ga66  1  0.03048632  0.43576678  0.78415722  1.0
  Ga  Ga67  1  0.65160856  0.24632910  0.21584278  1.0
  Cu  Cu68  1  0.17799096  0.31762546  0.49561643  1.0
  Cu  Cu69  1  0.86036650  0.17799096  0.68237454  1.0
  Cu  Cu70  1  0.68237454  0.50438357  0.82200904  1.0
  Cu  Cu71  1  0.50438357  0.82200904  0.68237454  1.0
  Cu  Cu72  1  0.31762546  0.13963350  0.82200904  1.0
  Cu  Cu73  1  0.49561643  0.17799096  0.31762546  1.0
  Cu  Cu74  1  0.31762546  0.49561643  0.17799096  1.0
  Cu  Cu75  1  0.68237454  0.86036650  0.17799096  1.0
  Cu  Cu76  1  0.13963350  0.82200904  0.31762546  1.0
  Cu  Cu77  1  0.82200904  0.68237454  0.50438357  1.0
  Cu  Cu78  1  0.82200904  0.31762546  0.13963350  1.0
  Cu  Cu79  1  0.17799096  0.68237454  0.86036650  1.0

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