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Ac5La4

Alexandria ALEX

Alex-ID: agm009094673 · Space group: P-1 (#2)

Basic Information

Formula
Ac5La4
Alex-ID
agm009094673
Elements
2
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
372.27
ų
Cell a
6.7116
Å
Cell b
6.7400
Å
Cell c
8.6769
Å
α angle
74.90
°
β angle
82.44
°
γ angle
80.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac5La4
Ac
5.00 · 55.6%
La
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0231
eV/atom
Formation energy
0.0230
eV/atom
Corrected total energy
-40.0450
eV
Raw total energy
-40.0450
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.1664
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_133_spg12

Decomposition

AcLa11 Ac

Computed at

2024-05-10 01:31:25.179294

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: agm009094673).

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 agm009094673
data_agm009094673
_cell_length_a     6.71155
_cell_length_b     6.74003
_cell_length_c     8.67685
_cell_angle_alpha  74.90118
_cell_angle_beta   82.43619
_cell_angle_gamma  80.63907
_cell_volume       372.26526
_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
  Ac1 Ac 0.22730 0.11699 0.55052 1.00000
  Ac2 Ac 0.77270 0.88301 0.44948 1.00000
  Ac3 Ac 0.11790 0.55597 0.77555 1.00000
  Ac4 Ac 0.88210 0.44403 0.22445 1.00000
  Ac5 Ac 0.00000 0.00000 0.00000 1.00000
  La1 La 0.44615 0.22194 0.10680 1.00000
  La2 La 0.55385 0.77806 0.89320 1.00000
  La3 La 0.33671 0.66833 0.32684 1.00000
  La4 La 0.66329 0.33167 0.67316 1.00000
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