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La5IrSe4

Alexandria ALEX

Alex-ID: agm006091815 · Space group: I4/mmm (#139)

Basic Information

Formula
La5IrSe4
Alex-ID
agm006091815
Elements
3
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
281.79
ų
Cell a
4.3156
Å
Cell b
4.3156
Å
Cell c
15.4350
Å
α angle
98.04
°
β angle
98.04
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5IrSe4
La
5.00 · 50.0%
Ir
1.00 · 10.0%
Se
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0166
eV/atom
Formation energy
-1.7344
eV/atom
Corrected total energy
-64.8048
eV
Raw total energy
-64.8048
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0241
eV
DOS at Fermi level
6.1802
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_28_spg139

Decomposition

La6IrSe5 LaIr

Computed at

2023-10-18 02:20:34

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: agm006091815).

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 agm006091815
data_agm006091815
_cell_length_a     4.31555
_cell_length_b     4.31555
_cell_length_c     15.43495
_cell_angle_alpha  98.03617
_cell_angle_beta   98.03617
_cell_angle_gamma  89.99999
_cell_volume       281.78671
_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 0.09313 0.09313 0.18626 1.00000
  La2 La 0.50000 0.50000 0.00000 1.00000
  La3 La 0.90687 0.90687 0.81374 1.00000
  La4 La 0.29738 0.29738 0.59475 1.00000
  La5 La 0.70262 0.70262 0.40525 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.39846 0.39846 0.79692 1.00000
  Se2 Se 0.80400 0.80400 0.60800 1.00000
  Se3 Se 0.19600 0.19600 0.39200 1.00000
  Se4 Se 0.60154 0.60154 0.20308 1.00000
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