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CaLa3Ag8

Alexandria ALEX

Alex-ID: agm013149652 · Space group: Cm (#8)

Basic Information

Formula
CaLa3Ag8
Alex-ID
agm013149652
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
294.03
ų
Cell a
6.0414
Å
Cell b
6.0405
Å
Cell c
9.1349
Å
α angle
103.41
°
β angle
104.85
°
γ angle
105.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaLa3Ag8
Ca
1.00 · 8.3%
La
3.00 · 25.0%
Ag
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0042
eV/atom
Formation energy
-0.2875
eV/atom
Corrected total energy
-43.0438
eV
Raw total energy
-43.0438
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.9350
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_96_spg8

Decomposition

CaAg2 LaAg2

Computed at

2024-10-03 07:34:14.925403

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: agm013149652).

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 agm013149652
data_agm013149652
_cell_length_a     6.04139
_cell_length_b     6.04051
_cell_length_c     9.13486
_cell_angle_alpha  103.40974
_cell_angle_beta   104.84603
_cell_angle_gamma  105.44661
_cell_volume       294.03314
_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 0.29072 0.73044 0.01628 1.00000
  La1 La 0.71591 0.76374 0.47476 1.00000
  La2 La 0.71319 0.27313 0.98142 1.00000
  La3 La 0.28953 0.23371 0.51845 1.00000
  Ag1 Ag 0.12065 0.12147 0.82966 1.00000
  Ag2 Ag 0.29095 0.28502 0.16320 1.00000
  Ag3 Ag 0.87995 0.37755 0.66751 1.00000
  Ag4 Ag 0.29672 0.79307 0.66672 1.00000
  Ag5 Ag 0.71066 0.20860 0.33022 1.00000
  Ag6 Ag 0.12544 0.62252 0.32967 1.00000
  Ag7 Ag 0.88299 0.87730 0.16432 1.00000
  Ag8 Ag 0.71362 0.71516 0.83089 1.00000
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