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Ca2La5

Alexandria ALEX

Alex-ID: agm007809377 · Space group: I4/mmm (#139)

Basic Information

Formula
Ca2La5
Alex-ID
agm007809377
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
267.47
ų
Cell a
3.7618
Å
Cell b
3.7618
Å
Cell c
19.0876
Å
α angle
84.34
°
β angle
95.66
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2La5
Ca
2.00 · 28.6%
La
5.00 · 71.4%

Energy & Stability

Energy above hull
0.0197
eV/atom
Formation energy
0.0197
eV/atom
Corrected total energy
-28.5032
eV
Raw total energy
-28.5032
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.5377
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

A2B5_7_spg139

Decomposition

La Ca

Computed at

2025-06-09 00:15:22

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: agm007809377).

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 agm007809377
data_agm007809377
_cell_length_a     3.76179
_cell_length_b     3.76179
_cell_length_c     19.08763
_cell_angle_alpha  84.34329
_cell_angle_beta   95.65671
_cell_angle_gamma  90.00255
_cell_volume       267.47301
_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 0.71129 0.28871 0.92353 1.00000
  Ca2 Ca 0.28871 0.71129 0.07647 1.00000
  La1 La 0.86500 0.13500 0.22790 1.00000
  La2 La 0.43127 0.56873 0.35952 1.00000
  La3 La 0.00000 0.00000 0.50000 1.00000
  La4 La 0.56873 0.43127 0.64048 1.00000
  La5 La 0.13500 0.86500 0.77210 1.00000
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