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CaLa3Os

Alexandria ALEX

Alex-ID: agm003054841 · Space group: I-4m2 (#119)

Basic Information

Formula
CaLa3Os
Alex-ID
agm003054841
Elements
3
Sites
10
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
373.00
ų
Cell a
6.2073
Å
Cell b
6.2073
Å
Cell c
10.6291
Å
α angle
73.02
°
β angle
73.02
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaLa3Os
Ca
2.00 · 20.0%
Os
2.00 · 20.0%
La
6.00 · 60.0%

Energy & Stability

Energy above hull
0.3663
eV/atom
Formation energy
0.2355
eV/atom
Corrected total energy
-53.6728
eV
Raw total energy
-53.6728
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0407
eV
DOS at Fermi level
8.7037
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_1273_spg119

Decomposition

La5Os2 Ca La4Os

Computed at

2016-04-03 14:31:59

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: agm003054841).

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 agm003054841
data_agm003054841
_cell_length_a     6.20729
_cell_length_b     6.20729
_cell_length_c     10.62913
_cell_angle_alpha  73.02261
_cell_angle_beta   73.02261
_cell_angle_gamma  90.00000
_cell_volume       372.99647
_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 0.54645 0.04645 0.90710 1.00000
  Ca2 Ca 0.95355 0.45355 0.09290 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Os2 Os 0.25000 0.75000 0.50000 1.00000
  La1 La 0.62878 0.87892 0.24216 1.00000
  La2 La 0.12108 0.37122 0.75784 1.00000
  La3 La 0.12108 0.87094 0.75784 1.00000
  La4 La 0.12906 0.87892 0.24216 1.00000
  La5 La 0.27948 0.27948 0.44104 1.00000
  La6 La 0.72052 0.72052 0.55896 1.00000
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