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CaLa2Ag

Alexandria ALEX

Alex-ID: agm003166707 · Space group: Immm (#71)

Basic Information

Formula
CaLa2Ag
Alex-ID
agm003166707
Elements
3
Sites
4
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
127.85
ų
Cell a
7.0152
Å
Cell b
7.0152
Å
Cell c
5.6127
Å
α angle
66.46
°
β angle
66.46
°
γ angle
30.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaLa2Ag
Ca
1.00 · 25.0%
Ag
1.00 · 25.0%
La
2.00 · 50.0%

Energy & Stability

Energy above hull
0.0780
eV/atom
Formation energy
-0.0914
eV/atom
Corrected total energy
-15.0740
eV
Raw total energy
-15.0740
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9511
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

ABC2_21_spg71

Decomposition

CaLaAg2 Ca5Ag3 La

Computed at

2021-12-09 00:09:11

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: agm003166707).

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 agm003166707
data_agm003166707
_cell_length_a     7.01523
_cell_length_b     7.01523
_cell_length_c     5.61271
_cell_angle_alpha  66.45930
_cell_angle_beta   66.45930
_cell_angle_gamma  30.56311
_cell_volume       127.85005
_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 0.25000 0.25000 1.00000
  Ag1 Ag 0.75000 0.75000 0.75000 1.00000
  La1 La 0.03536 0.03536 0.96469 1.00000
  La2 La 0.46464 0.46464 0.53531 1.00000
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