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La24Cl5

Alexandria ALEX

Alex-ID: agm006214865 · Space group: I-43m (#217)

Alexandria Database API

Basic Information

Formula
La24Cl5
Alex-ID
agm006214865
Elements
2
Sites
29
Space group
I-43m (#217)
Crystal system
cubic
Volume
999.30
ų
Cell a
10.9087
Å
Cell b
10.9087
Å
Cell c
10.9087
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La24Cl5
Cl
5.00 · 17.2%
La
24.00 · 82.8%

Energy & Stability

Energy above hull
0.4553
eV/atom
Formation energy
-0.2016
eV/atom
Corrected total energy
-130.3738
eV
Raw total energy
-130.3738
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
49.4757
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

A5B24_2_spg217

Decomposition

La2Cl5 La

Computed at

2023-11-27 04:17:40.472828

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: agm006214865).

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 agm006214865
data_agm006214865
_cell_length_a     10.90870
_cell_length_b     10.90870
_cell_length_c     10.90870
_cell_angle_alpha  109.47118
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       999.30451
_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
  Cl1 Cl 0.00000 0.70124 0.00000 1.00000
  Cl2 Cl 0.70124 0.00000 0.00000 1.00000
  Cl3 Cl 0.00000 0.00000 0.70124 1.00000
  Cl4 Cl 0.29876 0.29876 0.29876 1.00000
  Cl5 Cl 0.00000 0.00000 0.00000 1.00000
  La1 La 0.18310 0.35453 1.00000 1.00000
  La2 La 0.35453 0.18310 1.00000 1.00000
  La3 La 0.81690 0.81690 0.17143 1.00000
  La4 La 0.64547 0.64547 0.82857 1.00000
  La5 La 0.81690 0.17143 0.81690 1.00000
  La6 La 0.64547 0.82857 0.64547 1.00000
  La7 La 0.35453 1.00000 0.18310 1.00000
  La8 La 0.18310 1.00000 0.35453 1.00000
  La9 La 1.00000 0.35453 0.18310 1.00000
  La10 La 1.00000 0.18310 0.35453 1.00000
  La11 La 0.82857 0.64547 0.64547 1.00000
  La12 La 0.17143 0.81690 0.81690 1.00000
  La13 La 0.74506 0.45425 1.00000 1.00000
  La14 La 0.45425 0.74506 1.00000 1.00000
  La15 La 0.25494 0.25494 0.70919 1.00000
  La16 La 0.54575 0.54575 0.29081 1.00000
  La17 La 0.25494 0.70919 0.25494 1.00000
  La18 La 0.54575 0.29081 0.54575 1.00000
  La19 La 0.45425 1.00000 0.74506 1.00000
  La20 La 0.74506 1.00000 0.45425 1.00000
  La21 La 1.00000 0.45425 0.74506 1.00000
  La22 La 1.00000 0.74506 0.45425 1.00000
  La23 La 0.29081 0.54575 0.54575 1.00000
  La24 La 0.70919 0.25494 0.25494 1.00000
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