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Ca2LaAg2

Alexandria ALEX

Alex-ID: agm002913896 · Space group: I4/mmm (#139)

Basic Information

Formula
Ca2LaAg2
Alex-ID
agm002913896
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
158.68
ų
Cell a
5.4670
Å
Cell b
5.4670
Å
Cell c
6.5674
Å
α angle
65.40
°
β angle
65.40
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2LaAg2
Ca
2.00 · 40.0%
Ag
2.00 · 40.0%
La
1.00 · 20.0%

Energy & Stability

Energy above hull
0.3182
eV/atom
Formation energy
0.0471
eV/atom
Corrected total energy
-14.3984
eV
Raw total energy
-14.3984
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7970
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

CaLaAg2 Ca5Ag3 La

Computed at

2017-11-11 10:17:29

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: agm002913896).

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 agm002913896
data_agm002913896
_cell_length_a     5.46704
_cell_length_b     5.46704
_cell_length_c     6.56740
_cell_angle_alpha  65.40350
_cell_angle_beta   65.40350
_cell_angle_gamma  90.00000
_cell_volume       158.68097
_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 0.34592 0.34592 0.30816 1.00000
  Ca2 Ca 0.65408 0.65408 0.69184 1.00000
  Ag1 Ag 0.75000 0.25000 0.50000 1.00000
  Ag2 Ag 0.25000 0.75000 0.50000 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
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