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Ca2La2Ir

Alexandria ALEX

Alex-ID: agm005407314 · Space group: I4/mmm (#139)

Basic Information

Formula
Ca2La2Ir
Alex-ID
agm005407314
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
162.87
ų
Cell a
10.3050
Å
Cell b
10.3050
Å
Cell c
10.3050
Å
α angle
157.30
°
β angle
157.30
°
γ angle
32.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2La2Ir
Ca
2.00 · 40.0%
La
2.00 · 40.0%
Ir
1.00 · 20.0%

Energy & Stability

Energy above hull
0.6895
eV/atom
Formation energy
0.3110
eV/atom
Corrected total energy
-21.1648
eV
Raw total energy
-21.1648
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4267
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C2_106_spg139

Decomposition

La2Ir Ca

Computed at

2023-03-17 11:12:18.378706

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: agm005407314).

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 agm005407314
data_agm005407314
_cell_length_a     10.30505
_cell_length_b     10.30505
_cell_length_c     10.30505
_cell_angle_alpha  157.29758
_cell_angle_beta   157.29758
_cell_angle_gamma  32.32340
_cell_volume       162.87268
_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
  Ca1 Ca 0.25000 0.75000 0.50000 1.00000
  Ca2 Ca 0.75000 0.25000 0.50000 1.00000
  La1 La 0.57731 0.57731 0.00000 1.00000
  La2 La 0.42269 0.42269 0.00000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
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