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Ca2La2Ag2Ir

Alexandria ALEX

Alex-ID: agm025934892 · Space group: C2/m (#12)

Basic Information

Formula
Ca2La2Ag2Ir
Alex-ID
agm025934892
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
216.75
ų
Cell a
7.7674
Å
Cell b
7.7674
Å
Cell c
7.7354
Å
α angle
64.99
°
β angle
115.01
°
γ angle
148.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2La2Ag2Ir
Ca
2.00 · 28.6%
La
2.00 · 28.6%
Ag
2.00 · 28.6%
Ir
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0504
eV/atom
Formation energy
-0.4073
eV/atom
Corrected total energy
-31.2737
eV
Raw total energy
-31.2737
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2930
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_58_spg2

Decomposition

La2Ir CaAg

Computed at

2025-04-30 06:57:50

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: agm025934892).

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 agm025934892
data_agm025934892
_cell_length_a     7.76736
_cell_length_b     7.76736
_cell_length_c     7.73540
_cell_angle_alpha  64.98966
_cell_angle_beta   115.01034
_cell_angle_gamma  148.87673
_cell_volume       216.75201
_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 0.21214 0.78786 0.75868 1.00000
  Ca2 Ca 0.78786 0.21214 0.24132 1.00000
  La1 La 0.46902 0.53098 0.71272 1.00000
  La2 La 0.53098 0.46902 0.28728 1.00000
  Ag1 Ag 0.11019 0.88981 0.05130 1.00000
  Ag2 Ag 0.88981 0.11019 0.94870 1.00000
  Ir1 Ir 0.00000 0.00000 0.50000 1.00000
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