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Gd2TlCd3

Alexandria ALEX

Alex-ID: agm095436660 · Space group: Pmm2 (#25)

Basic Information

Formula
Gd2TlCd3
Alex-ID
agm095436660
Elements
3
Sites
6
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
153.16
ų
Cell a
3.5188
Å
Cell b
5.0115
Å
Cell c
8.6853
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Gd2TlCd3
Gd
2.00 · 33.3%
Tl
1.00 · 16.7%
Cd
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0112
eV/atom
Formation energy
-0.3189
eV/atom
Corrected total energy
-35.2122
eV
Raw total energy
-35.2122
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3882
Total magnetisation
-0.0156
μB

Additional Information

Prototype ID

AB2C3_535_spg1

Decomposition

GdTl3 GdTl GdCd2

Computed at

2025-04-13 21:33:42

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: agm095436660).

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 agm095436660
data_agm095436660
_cell_length_a     3.51883
_cell_length_b     5.01155
_cell_length_c     8.68535
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       153.16429
_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
  Gd1 Gd 0.00000 0.50000 0.50078 1.00000
  Gd2 Gd 0.00000 0.00000 0.00156 1.00000
  Tl1 Tl 0.50000 0.00000 0.33710 1.00000
  Cd1 Cd 0.50000 0.50000 0.15998 1.00000
  Cd2 Cd 0.50000 0.50000 0.83201 1.00000
  Cd3 Cd 0.50000 0.00000 0.67579 1.00000
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