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CsReTc2

Alexandria ALEX

Alex-ID: agm002895890 · Space group: I-42d (#122)

Basic Information

Formula
CsReTc2
Alex-ID
agm002895890
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
185.28
ų
Cell a
7.3983
Å
Cell b
7.3983
Å
Cell c
6.2310
Å
α angle
53.58
°
β angle
53.58
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsReTc2
Cs
2.00 · 25.0%
Re
2.00 · 25.0%
Tc
4.00 · 50.0%

Energy & Stability

Energy above hull
1.7603
eV/atom
Formation energy
1.7566
eV/atom
Corrected total energy
-54.0203
eV
Raw total energy
-54.0203
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6031
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_1068_spg122

Decomposition

ReTc3 ReTc Cs

Computed at

2016-11-07 23:36:44

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: agm002895890).

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 agm002895890
data_agm002895890
_cell_length_a     7.39827
_cell_length_b     7.39827
_cell_length_c     6.23101
_cell_angle_alpha  53.58248
_cell_angle_beta   53.58248
_cell_angle_gamma  90.00000
_cell_volume       185.27664
_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
  Cs1 Cs 0.50000 0.50000 0.00000 1.00000
  Cs2 Cs 0.25000 0.75000 0.50000 1.00000
  Re1 Re 0.00000 0.00000 0.00000 1.00000
  Re2 Re 0.75000 0.25000 0.50000 1.00000
  Tc1 Tc 0.69753 0.12500 0.25000 1.00000
  Tc2 Tc 0.05247 0.62500 0.25000 1.00000
  Tc3 Tc 0.37500 0.30247 0.75000 1.00000
  Tc4 Tc 0.87500 0.94753 0.75000 1.00000
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