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HEAS Data Platform · Materials Science Database

CaLa12Y7

Alexandria ALEX

Alex-ID: agm005775052 · Space group: Im-3 (#204)

Alexandria Database API

Basic Information

Formula
CaLa12Y7
Alex-ID
agm005775052
Elements
3
Sites
20
Space group
Im-3 (#204)
Crystal system
cubic
Volume
813.96
ų
Cell a
10.1877
Å
Cell b
10.1877
Å
Cell c
10.1877
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaLa12Y7
Ca
1.00 · 5.0%
La
12.00 · 60.0%
Y
7.00 · 35.0%

Energy & Stability

Energy above hull
0.6126
eV/atom
Formation energy
0.6046
eV/atom
Corrected total energy
-94.2811
eV
Raw total energy
-94.2811
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
28.6607
Total magnetisation
-0.0025
μB

Additional Information

Prototype ID

AB7C12_1_spg204

Decomposition

La7Y LaY2 Ca

Computed at

2023-07-15 15:53:57.463455

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: agm005775052).

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 agm005775052
data_agm005775052
_cell_length_a     10.18766
_cell_length_b     10.18766
_cell_length_c     10.18766
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       813.95654
_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 0.00000 0.00000 0.00000 1.00000
  La1 La 0.48225 0.70995 0.77230 1.00000
  La2 La 0.93765 0.70995 0.22770 1.00000
  La3 La 0.51775 0.29005 0.22770 1.00000
  La4 La 0.06235 0.29005 0.77230 1.00000
  La5 La 0.77230 0.06235 0.29005 1.00000
  La6 La 0.77230 0.48225 0.70995 1.00000
  La7 La 0.22770 0.93765 0.70995 1.00000
  La8 La 0.22770 0.51775 0.29005 1.00000
  La9 La 0.70995 0.77230 0.48225 1.00000
  La10 La 0.29005 0.22770 0.51775 1.00000
  La11 La 0.70995 0.22770 0.93765 1.00000
  La12 La 0.29005 0.77230 0.06235 1.00000
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Y2 Y 0.00000 0.50000 0.50000 1.00000
  Y3 Y 0.50000 0.00000 0.50000 1.00000
  Y4 Y 0.50000 0.50000 0.50000 1.00000
  Y5 Y 0.00000 0.00000 0.50000 1.00000
  Y6 Y 0.50000 0.00000 0.00000 1.00000
  Y7 Y 0.00000 0.50000 0.00000 1.00000
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