Navigation

HEAS Data Platform · Materials Science Database

LaCu4

Traditional Materials TRA

MP-ID: mp-30589 · Space group: I-4m2 (#119)

Materials Project API

Basic Information

Formula
LaCu4
MP-ID
mp-30589
Elements
2
Sites
45
Density
7.8977
g/cm³
Volume
743.84
ų
Cell a
8.8372
Å
Cell b
8.8372
Å
Cell c
11.3916
Å
α Angle
112.82
°
β Angle
112.82
°
γ Angle
90.00
°
Space Group
I-4m2
Point Group
-42m
Crystal System
Tetragonal
Bravais Lattice
tI
Stability
No
Packing Fraction
-

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
9.29 9.5247 4.0 (0,0,1)
11.04 8.0166 3.4 (0,1,0)
11.04 8.0166 1.1 (1,0,0)
14.17 6.2488 1.3 (1,1,-1)
16.97 5.2248 2.3 (1,1,-2)
17.20 5.1567 1.8 (1,0,1)
22.18 4.0083 4.4 (2,0,0)
22.98 3.8697 11.4 (2,1,-1)
22.98 3.8697 1.6 (2,-1,0)
23.49 3.7877 1.8 (1,1,-3)
25.46 3.4986 30.3 (1,0,-3)
26.57 3.3553 40.4 (2,1,0)
27.54 3.2391 12.8 (0,2,1)
27.54 3.2391 4.3 (2,0,1)
28.57 3.1244 1.2 (2,2,-2)
30.10 2.9688 4.9 (2,2,-3)
30.71 2.9111 2.2 (3,0,-1)
31.61 2.8305 8.6 (1,-1,3)
32.03 2.7946 2.5 (3,1,-2)
32.65 2.7429 23.2 (2,-1,2)
33.42 2.6815 16.6 (1,3,-1)
33.42 2.6815 16.6 (3,-1,-2)
34.33 2.6124 100.0 (2,2,-4)
34.33 2.6124 33.3 (2,-2,2)
Get direct link

Energy Properties

Formation Energy/atom
-0.14485
eV/atom
Energy/atom
-14.77124
eV/atom
Energy above Hull
0.0079
eV/atom
Uncorrected Energy
-14.7712
eV/atom
Volume/atom
16.53
ų
c/a Ratio
1.2891

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cu · 0.800
Element Family
N/A
Solute Fraction
0.200
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.884
Family
Cu-based Alloy
Matrix Element
Cu · 0.800

Related Tasks

Related computation task IDs (2)
aaacfpsr aaaekuox

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-30589
Reference Citation

The crystal structure and related material properties of LaCu4 were obtained from the Materials Project database (MP-ID: mp-30589, 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…

Style: Ball & Stick
Raw CIF Data 
# generated using pymatgen
data_LaCu4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.83718821
_cell_length_b   8.83718957
_cell_length_c   11.39158279
_cell_angle_alpha   112.82280144
_cell_angle_beta   112.82281056
_cell_angle_gamma   89.99999023
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaCu4
_chemical_formula_sum   'La9 Cu36'
_cell_volume   743.84124606
_cell_formula_units_Z   9
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  0.00000000  0.00000000  0.00000000  1.0
  La  La1  1  0.20631978  0.20631978  0.41263755  1.0
  La  La2  1  0.79368022  0.79368022  0.58736245  1.0
  La  La3  1  0.05112344  0.55112344  0.10224888  1.0
  La  La4  1  0.44887656  0.94887656  0.89775112  1.0
  La  La5  1  0.61883735  0.37418107  0.74836214  1.0
  La  La6  1  0.62581893  0.38116265  0.25163686  1.0
  La  La7  1  0.62581893  0.87047422  0.25163686  1.0
  La  La8  1  0.12952578  0.37418107  0.74836214  1.0
  Cu  Cu9  1  0.24644022  0.24644022  -0.00000000  1.0
  Cu  Cu10  1  0.24644022  0.75355978  -0.00000000  1.0
  Cu  Cu11  1  0.75355978  0.24644022  0.00000000  1.0
  Cu  Cu12  1  0.75355978  0.75355978  0.00000000  1.0
  Cu  Cu13  1  0.55361457  0.21003891  0.42007782  1.0
  Cu  Cu14  1  0.78996109  0.44638543  0.57992218  1.0
  Cu  Cu15  1  0.78996109  0.13353675  0.57992218  1.0
  Cu  Cu16  1  0.86646325  0.21003891  0.42007782  1.0
  Cu  Cu17  1  0.15147861  0.79409664  0.58819328  1.0
  Cu  Cu18  1  0.20590336  0.84852139  0.41180672  1.0
  Cu  Cu19  1  0.20590336  0.56328534  0.41180672  1.0
  Cu  Cu20  1  0.43671466  0.79409664  0.58819328  1.0
  Cu  Cu21  1  0.92642301  0.66943932  0.33887963  1.0
  Cu  Cu22  1  0.33056068  0.07357699  0.66112037  1.0
  Cu  Cu23  1  0.33056068  0.58754437  0.66112037  1.0
  Cu  Cu24  1  0.41245563  0.66943932  0.33887963  1.0
  Cu  Cu25  1  0.69721834  0.54095138  0.08190477  1.0
  Cu  Cu26  1  0.45904862  0.30278166  0.91809523  1.0
  Cu  Cu27  1  0.45904862  0.61531358  0.91809523  1.0
  Cu  Cu28  1  0.38468642  0.54095138  0.08190477  1.0
  Cu  Cu29  1  0.36340763  0.08101724  0.16203548  1.0
  Cu  Cu30  1  0.91898276  0.63659237  0.83796452  1.0
  Cu  Cu31  1  0.91898276  0.20137115  0.83796452  1.0
  Cu  Cu32  1  0.79862885  0.08101724  0.16203548  1.0
  Cu  Cu33  1  0.00565287  0.50565287  0.50000000  1.0
  Cu  Cu34  1  0.00565287  0.99434713  0.50000000  1.0
  Cu  Cu35  1  0.49434713  0.50565287  0.50000000  1.0
  Cu  Cu36  1  0.49434713  0.99434713  0.50000000  1.0
  Cu  Cu37  1  0.28380142  0.35760303  0.24252256  1.0
  Cu  Cu38  1  0.11508146  0.71619858  0.75747744  1.0
  Cu  Cu39  1  0.64239697  0.04128186  0.75747744  1.0
  Cu  Cu40  1  0.11508146  0.04128186  0.75747744  1.0
  Cu  Cu41  1  0.64239697  0.71619858  0.75747744  1.0
  Cu  Cu42  1  0.95871814  0.88491854  0.24252256  1.0
  Cu  Cu43  1  0.95871814  0.35760303  0.24252256  1.0
  Cu  Cu44  1  0.28380142  0.88491854  0.24252256  1.0
Get direct link