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La4IrCCl2

Alexandria ALEX

Alex-ID: agm004836701 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
La4IrCCl2
Alex-ID
agm004836701
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
210.51
ų
Cell a
4.0585
Å
Cell b
7.0661
Å
Cell c
7.6519
Å
α angle
106.40
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4IrCCl2
La
4.00 · 50.0%
Ir
1.00 · 12.5%
C
1.00 · 12.5%
Cl
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0911
eV/atom
Formation energy
-1.2510
eV/atom
Corrected total energy
-50.3107
eV
Raw total energy
-50.3107
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8382
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

La2IrCl La7Ir3 La4C2Cl5 La2C2Cl

Computed at

2022-07-13 11:43:33.235515

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: agm004836701).

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 agm004836701
data_agm004836701
_cell_length_a     4.05849
_cell_length_b     7.06610
_cell_length_c     7.65193
_cell_angle_alpha  106.39704
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       210.51461
_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
  La1 La 0.50000 0.26204 0.20576 1.00000
  La2 La 0.50000 0.73796 0.79424 1.00000
  La3 La 0.00000 0.27749 0.80606 1.00000
  La4 La 0.00000 0.72251 0.19394 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  C1 C 0.50000 0.50000 0.00000 1.00000
  Cl1 Cl 0.50000 0.00000 0.50000 1.00000
  Cl2 Cl 0.00000 0.50000 0.50000 1.00000
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