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Ca2Ac4La5

Alexandria ALEX

Alex-ID: agm005644459 · Space group: C2/m (#12)

Basic Information

Formula
Ca2Ac4La5
Alex-ID
agm005644459
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
447.43
ų
Cell a
5.5092
Å
Cell b
8.6299
Å
Cell c
10.1549
Å
α angle
105.07
°
β angle
105.74
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Ac4La5
Ca
2.00 · 18.2%
Ac
4.00 · 36.4%
La
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0355
eV/atom
Formation energy
0.0354
eV/atom
Corrected total energy
-44.6857
eV
Raw total energy
-44.6857
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.0727
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_527_spg12

Decomposition

AcLa11 Ca Ac

Computed at

2023-06-24 05:42:56.520540

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: agm005644459).

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 agm005644459
data_agm005644459
_cell_length_a     5.50918
_cell_length_b     8.62994
_cell_length_c     10.15488
_cell_angle_alpha  105.06748
_cell_angle_beta   105.73920
_cell_angle_gamma  89.99993
_cell_volume       447.43115
_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 0.95376 0.26916 0.90752 1.00000
  Ca2 Ca 0.04624 0.73084 0.09248 1.00000
  Ac1 Ac 0.59533 0.45483 0.19067 1.00000
  Ac2 Ac 0.14048 0.18388 0.28095 1.00000
  Ac3 Ac 0.40467 0.54517 0.80933 1.00000
  Ac4 Ac 0.85952 0.81612 0.71905 1.00000
  La1 La 0.31517 0.08198 0.63035 1.00000
  La2 La 0.68483 0.91802 0.36965 1.00000
  La3 La 0.22866 0.63748 0.45732 1.00000
  La4 La 0.50000 0.00000 0.00000 1.00000
  La5 La 0.77134 0.36252 0.54268 1.00000
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