LaCu

Traditional Materials TRA

MP-ID: mp-1078920 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

LaCu

MP-ID

mp-1078920

Elements

Sites

Density

6.8318

g/cm³

Volume

196.83

Å³

Cell a

4.6218

Cell b

5.6217

Cell c

7.5756

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

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
23.49	3.7878	1.6	(0,0,2)
24.94	3.5702	15.6	(1,1,0)
27.62	3.2295	100.0	(1,1,1)
28.41	3.1413	16.6	(0,1,2)
30.51	2.9296	99.7	(1,0,2)
31.84	2.8108	6.2	(0,2,0)
34.02	2.6353	69.5	(0,2,1)
34.52	2.5980	61.2	(1,1,2)
38.97	2.3109	58.2	(2,0,0)
39.11	2.3035	62.2	(0,1,3)
39.36	2.2893	83.4	(1,2,1)
43.92	2.0616	9.8	(1,1,3)
44.68	2.0283	4.1	(1,2,2)
48.93	1.8615	7.5	(2,1,2)
50.88	1.7948	15.5	(0,1,4)
51.17	1.7851	3.2	(2,2,0)
52.20	1.7525	8.0	(1,0,4)
52.59	1.7402	13.6	(1,2,3)
52.68	1.7375	39.7	(2,2,1)
52.71	1.7366	4.4	(1,3,0)
54.19	1.6927	4.2	(1,3,1)
54.64	1.6796	5.9	(0,3,2)
54.88	1.6731	5.5	(1,1,4)
56.40	1.6314	41.8	(2,1,3)

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Energy Properties

Formation Energy/atom

-0.16841

eV/atom

Energy/atom

-20.46420

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.4642

eV/atom

Volume/atom

24.60

Å³

c/a Ratio

1.6391

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0013

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

La · 0.500

Element Family

N/A

Solute Fraction

0.500

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.624

Family

Binary Alloy

Matrix Element

La · 0.500

Related Tasks

Related computation task IDs (5)

aaadndwe aaadrlgx aaaempsk aaaetzwk aaafxdiv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1078920

Reference Citation

The crystal structure and related material properties of LaCu were obtained from the Materials Project database (MP-ID: mp-1078920, 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_LaCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.62182087
_cell_length_b   5.62165291
_cell_length_c   7.57557131
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaCu
_chemical_formula_sum   'La4 Cu4'
_cell_volume   196.83055996
_cell_formula_units_Z   4
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
  La  La0  1  0.25000000  0.39430231  0.67608204  1.0
  La  La1  1  0.25000000  0.10569769  0.17608204  1.0
  La  La2  1  0.75000000  0.60569769  0.32391796  1.0
  La  La3  1  0.75000000  0.89430231  0.82391796  1.0
  Cu  Cu4  1  0.25000000  0.89601544  0.53200944  1.0
  Cu  Cu5  1  0.25000000  0.60398456  0.03200944  1.0
  Cu  Cu6  1  0.75000000  0.10398456  0.46799056  1.0
  Cu  Cu7  1  0.75000000  0.39601544  0.96799056  1.0

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