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TcRhSe2

Alexandria ALEX

Alex-ID: agm004365553 · Space group: Imm2 (#44)

Basic Information

Formula
TcRhSe2
Alex-ID
agm004365553
Elements
3
Sites
4
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
66.11
ų
Cell a
5.5656
Å
Cell b
5.5656
Å
Cell c
5.5656
Å
α angle
147.57
°
β angle
133.88
°
γ angle
57.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TcRhSe2
Rh
1.00 · 25.0%
Se
2.00 · 50.0%
Tc
1.00 · 25.0%

Energy & Stability

Energy above hull
0.5868
eV/atom
Formation energy
0.1810
eV/atom
Corrected total energy
-23.9747
eV
Raw total energy
-23.9747
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0968
eV
DOS at Fermi level
4.0229
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2_21_spg71

Decomposition

Rh2Se3 TcRh2 TcSe2

Computed at

2023-02-27 12:11:40.606539

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: agm004365553).

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 agm004365553
data_agm004365553
_cell_length_a     5.56556
_cell_length_b     5.56556
_cell_length_c     5.56556
_cell_angle_alpha  147.57310
_cell_angle_beta   133.88460
_cell_angle_gamma  57.50101
_cell_volume       66.11468
_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
  Rh1 Rh 0.23175 0.73175 0.50000 1.00000
  Se1 Se 0.01057 0.01057 0.00000 1.00000
  Se2 Se 0.73119 0.23119 0.50000 1.00000
  Tc1 Tc 0.52648 0.52648 0.00000 1.00000
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