LuGa

传统材料 TRA

MP-ID: mp-1001613 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

LuGa

MP-ID

mp-1001613

Elements

Sites

Density

9.2535

g/cm³

Volume

87.82

Å³

Cell a

3.9610

Cell b

4.2249

Cell c

5.6569

α Angle

111.93

β Angle

90.00

γ Angle

90.00

Space Group

Cmcm

Point Group

mmm

Crystal System

Orthorhombic

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
22.69	3.9193	9.0	(0,1,-1)
28.23	3.1615	29.5	(1,0,1)
32.13	2.7860	100.0	(1,1,-1)
33.25	2.6946	20.0	(0,1,-2)
33.25	2.6946	20.0	(0,1,1)
34.17	2.6238	27.8	(0,0,2)
40.49	2.2279	49.0	(1,1,-2)
41.27	2.1874	14.4	(1,0,2)
42.81	2.1125	24.8	(0,2,-1)
45.82	1.9805	20.4	(2,0,0)
51.71	1.7676	2.2	(2,1,-1)
52.07	1.7564	5.7	(1,2,-2)
52.07	1.7564	5.7	(1,2,0)
53.99	1.6983	11.4	(1,1,-3)
55.88	1.6455	6.9	(0,2,-3)
55.88	1.6455	6.9	(0,2,1)
57.60	1.6001	9.2	(1,0,3)
57.77	1.5958	16.7	(2,1,-2)
58.38	1.5807	12.0	(2,0,2)
60.97	1.5196	9.0	(1,2,-3)
64.49	1.4448	14.6	(2,2,-1)
66.13	1.4130	6.4	(0,1,-4)
66.13	1.4130	6.4	(0,1,3)
71.69	1.3165	9.9	(1,3,-2)

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Energy Properties

Formation Energy/atom

-0.71401

eV/atom

Energy/atom

-25.47534

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.4753

eV/atom

Volume/atom

21.95

Å³

c/a Ratio

1.4282

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0076

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000090

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Lu · 0.500

Element Family

N/A

Solute Fraction

0.500

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.624

Family

Binary Alloy

Matrix Element

Lu · 0.500

Related Tasks

Related computation task IDs (5)

aaadmrch aaadsvuq aaaegqpg aaaerdze aaafiign

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1001613

Reference Citation

The crystal structure and related material properties of LuGa were obtained from the Materials Project database (MP-ID: mp-1001613, 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_LuGa
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.96097426
_cell_length_b   4.22494170
_cell_length_c   5.65691412
_cell_angle_alpha   111.92741875
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LuGa
_chemical_formula_sum   'Lu2 Ga2'
_cell_volume   87.81931783
_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
  Lu  Lu0  1  0.25000000  0.13870754  0.27741407  1.0
  Lu  Lu1  1  0.75000000  0.86129246  0.72258593  1.0
  Ga  Ga2  1  0.25000000  0.42165357  0.84330614  1.0
  Ga  Ga3  1  0.75000000  0.57834643  0.15669386  1.0

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