Navigation

HEAS Data Platform · Materials Science Database

Ca2LaCu4

Alexandria ALEX

Alex-ID: agm014100770 · Space group: Immm (#71)

Basic Information

Formula
Ca2LaCu4
Alex-ID
agm014100770
Elements
3
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
159.46
ų
Cell a
9.7601
Å
Cell b
9.7601
Å
Cell c
9.7601
Å
α angle
156.26
°
β angle
154.76
°
γ angle
34.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2LaCu4
Ca
2.00 · 28.6%
La
1.00 · 14.3%
Cu
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0108
eV/atom
Formation energy
-0.1342
eV/atom
Corrected total energy
-26.5105
eV
Raw total energy
-26.5105
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3138
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_74_spg44

Decomposition

LaCu2 CaCu

Computed at

2025-02-04 09:47:55

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm014100770).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm014100770
data_agm014100770
_cell_length_a     9.76013
_cell_length_b     9.76013
_cell_length_c     9.76013
_cell_angle_alpha  156.25722
_cell_angle_beta   154.75829
_cell_angle_gamma  34.92731
_cell_volume       159.45875
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ca1 Ca 0.31467 0.81467 0.50000 1.00000
  Ca2 Ca 0.68533 0.18533 0.50000 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.13592 0.63592 0.50000 1.00000
  Cu2 Cu 0.86408 0.36408 0.50000 1.00000
  Cu3 Cu 0.56617 0.56617 0.00000 1.00000
  Cu4 Cu 0.43383 0.43383 0.00000 1.00000
Get direct link