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YTlCd

Alexandria ALEX

Alex-ID: agm003152012 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
YTlCd
Alex-ID
agm003152012
Elements
3
Sites
6
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
156.55
ų
Cell a
4.6293
Å
Cell b
7.6660
Å
Cell c
4.6249
Å
α angle
90.00
°
β angle
90.00
°
γ angle
107.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YTlCd
Y
2.00 · 33.3%
Tl
2.00 · 33.3%
Cd
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0459
eV/atom
Formation energy
-0.2752
eV/atom
Corrected total energy
-21.1568
eV
Raw total energy
-21.1568
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
5.1144
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_30_spg11

Decomposition

YTlCd

Computed at

2015-04-23 16:35:05

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: agm003152012).

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 agm003152012
data_agm003152012
_cell_length_a     4.62933
_cell_length_b     7.66604
_cell_length_c     4.62493
_cell_angle_alpha  90.00078
_cell_angle_beta   89.99988
_cell_angle_gamma  107.48088
_cell_volume       156.55255
_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
  Y1 Y 0.80752 0.47784 0.40533 1.00000
  Y2 Y 0.11953 0.10226 0.40535 1.00000
  Tl1 Tl 0.64194 0.14645 0.90537 1.00000
  Tl2 Tl 0.45961 0.78316 0.40537 1.00000
  Cd1 Cd 0.29482 0.45277 0.90533 1.00000
  Cd2 Cd 0.96099 0.78640 0.90532 1.00000
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