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Gd2CdSe4

Alexandria ALEX

Alex-ID: agm005264443 · Space group: I-42d (#122)

Basic Information

Formula
Gd2CdSe4
Alex-ID
agm005264443
Elements
3
Sites
14
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
406.79
ų
Cell a
8.1113
Å
Cell b
8.1113
Å
Cell c
8.1113
Å
α angle
106.32
°
β angle
106.32
°
γ angle
115.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Gd2CdSe4
Gd
4.00 · 28.6%
Cd
2.00 · 14.3%
Se
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0522
eV/atom
Formation energy
-1.4785
eV/atom
Corrected total energy
-106.7946
eV
Raw total energy
-106.7946
eV

Electronic Structure

Indirect band gap
1.0810
eV
Direct band gap
1.0947
eV
DOS at Fermi level
-0.0459
Total magnetisation
28.0019
μB

Additional Information

Prototype ID

AB2C4_1533_spg122

Decomposition

Gd2Se3 CdSe

Computed at

2023-05-06 20:40:57.565640

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: agm005264443).

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 agm005264443
data_agm005264443
_cell_length_a     8.11128
_cell_length_b     8.11128
_cell_length_c     8.11128
_cell_angle_alpha  106.31579
_cell_angle_beta   106.31579
_cell_angle_gamma  115.98511
_cell_volume       406.78844
_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 0.11003 0.62500 0.98503 1.00000
  Gd2 Gd 0.87500 0.88997 0.51497 1.00000
  Gd3 Gd 0.63997 0.12500 0.01497 1.00000
  Gd4 Gd 0.37500 0.36003 0.48503 1.00000
  Cd1 Cd 0.50000 0.50000 0.00000 1.00000
  Cd2 Cd 0.25000 0.75000 0.50000 1.00000
  Se1 Se 0.66197 0.35618 0.79180 1.00000
  Se2 Se 0.10618 0.91197 0.29180 1.00000
  Se3 Se 0.64382 0.43562 0.30579 1.00000
  Se4 Se 0.56438 0.87016 0.20819 1.00000
  Se5 Se 0.62016 0.81438 0.70820 1.00000
  Se6 Se 0.08803 0.37984 0.19421 1.00000
  Se7 Se 0.18562 0.89382 0.80579 1.00000
  Se8 Se 0.12984 0.33803 0.69421 1.00000
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