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CaY3Tl2

Alexandria ALEX

Alex-ID: agm005607352 · Space group: Pmc2_1 (#26)

Basic Information

Formula
CaY3Tl2
Alex-ID
agm005607352
Elements
3
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
349.34
ų
Cell a
5.3864
Å
Cell b
6.8747
Å
Cell c
9.4341
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaY3Tl2
Ca
2.00 · 16.7%
Y
6.00 · 50.0%
Tl
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0090
eV/atom
Formation energy
-0.3235
eV/atom
Corrected total energy
-56.1300
eV
Raw total energy
-56.1300
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
8.6231
Total magnetisation
0.8818
μB

Additional Information

Prototype ID

AB2C3_208_spg26

Decomposition

CaYTl Y5Tl3 Y

Computed at

2023-08-07 08:31:48.548408

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: agm005607352).

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 agm005607352
data_agm005607352
_cell_length_a     5.38645
_cell_length_b     6.87468
_cell_length_c     9.43406
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       349.34433
_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 0.50000 0.50639 0.51938 1.00000
  Ca2 Ca 0.50000 0.00639 0.48062 1.00000
  Y1 Y 0.00000 0.49316 0.98423 1.00000
  Y2 Y 0.00000 0.99316 0.01577 1.00000
  Y3 Y 0.50000 0.72204 0.16799 1.00000
  Y4 Y 0.50000 0.22204 0.83201 1.00000
  Y5 Y 0.00000 0.27821 0.33031 1.00000
  Y6 Y 0.00000 0.77821 0.66969 1.00000
  Tl1 Tl 0.50000 0.74319 0.83789 1.00000
  Tl2 Tl 0.50000 0.24319 0.16211 1.00000
  Tl3 Tl 0.00000 0.25701 0.66529 1.00000
  Tl4 Tl 0.00000 0.75701 0.33471 1.00000
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