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Ca2Ac5La4

Alexandria ALEX

Alex-ID: agm005644447 · Space group: P2/m (#10)

Basic Information

Formula
Ca2Ac5La4
Alex-ID
agm005644447
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
463.22
ų
Cell a
3.8108
Å
Cell b
10.0996
Å
Cell c
12.0455
Å
α angle
87.69
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Ac5La4
Ca
2.00 · 18.2%
Ac
5.00 · 45.5%
La
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1269
eV/atom
Formation energy
0.1268
eV/atom
Corrected total energy
-42.8608
eV
Raw total energy
-42.8608
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.9967
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_662_spg10

Decomposition

AcLa11 Ca Ac

Computed at

2023-06-21 10:53:01.257667

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: agm005644447).

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 agm005644447
data_agm005644447
_cell_length_a     3.81077
_cell_length_b     10.09958
_cell_length_c     12.04546
_cell_angle_alpha  87.68634
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       463.21862
_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 0.00000 0.92758 0.63102 1.00000
  Ca2 Ca 0.00000 0.07242 0.36898 1.00000
  Ac1 Ac 0.00000 0.44105 0.33644 1.00000
  Ac2 Ac 0.00000 0.85409 0.13081 1.00000
  Ac3 Ac 0.00000 0.50000 0.00000 1.00000
  Ac4 Ac 0.00000 0.14591 0.86919 1.00000
  Ac5 Ac 0.00000 0.55895 0.66356 1.00000
  La1 La 0.50000 0.25587 0.58966 1.00000
  La2 La 0.50000 0.79559 0.87095 1.00000
  La3 La 0.50000 0.74413 0.41034 1.00000
  La4 La 0.50000 0.20441 0.12905 1.00000
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