Navigation

HEAS Data Platform · Materials Science Database

LaCeGeIr

Alexandria ALEX

Alex-ID: agm005209047 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
LaCeGeIr
Alex-ID
agm005209047
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
222.23
ų
Cell a
4.6629
Å
Cell b
4.6629
Å
Cell c
10.2211
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaCeGeIr
La
2.00 · 25.0%
Ce
2.00 · 25.0%
Ge
2.00 · 25.0%
Ir
2.00 · 25.0%

Energy & Stability

Energy above hull
0.3190
eV/atom
Formation energy
-0.5191
eV/atom
Corrected total energy
-52.8321
eV
Raw total energy
-52.8321
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
13.9732
Total magnetisation
0.5863
μB

Additional Information

Prototype ID

ABCD_1536_spg129

Decomposition

LaGe CeIr

Computed at

2022-08-07 13:37:29.905926

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: agm005209047).

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 agm005209047
data_agm005209047
_cell_length_a     4.66292
_cell_length_b     4.66292
_cell_length_c     10.22105
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       222.23446
_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 0.00000 0.50000 0.83156 1.00000
  La2 La 0.50000 0.00000 0.16844 1.00000
  Ce1 Ce 0.00000 0.00000 0.50000 1.00000
  Ce2 Ce 0.50000 0.50000 0.50000 1.00000
  Ge1 Ge 0.50000 0.00000 0.88426 1.00000
  Ge2 Ge 0.00000 0.50000 0.11574 1.00000
  Ir1 Ir 0.00000 0.50000 0.35072 1.00000
  Ir2 Ir 0.50000 0.00000 0.64928 1.00000
Get direct link