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ReTcO5

Alexandria ALEX

Alex-ID: agm005789072 · Space group: C2/c (#15)

Basic Information

Formula
ReTcO5
Alex-ID
agm005789072
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
203.03
ų
Cell a
6.1698
Å
Cell b
6.1698
Å
Cell c
6.8327
Å
α angle
95.65
°
β angle
95.65
°
γ angle
126.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ReTcO5
Re
2.00 · 14.3%
Tc
2.00 · 14.3%
O
10.00 · 71.4%

Energy & Stability

Energy above hull
0.4041
eV/atom
Formation energy
-1.6270
eV/atom
Corrected total energy
-117.9884
eV
Raw total energy
-110.9655
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0146
eV
DOS at Fermi level
4.2336
Total magnetisation
2.5271
μB

Additional Information

Prototype ID

ABC5_413_spg15

Decomposition

TcO2 ReO3

Computed at

2023-07-14 21:13:06.695520

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: agm005789072).

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 agm005789072
data_agm005789072
_cell_length_a     6.16979
_cell_length_b     6.16979
_cell_length_c     6.83273
_cell_angle_alpha  95.64682
_cell_angle_beta   95.64680
_cell_angle_gamma  126.85162
_cell_volume       203.03052
_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
  Re1 Re 0.00000 0.00000 0.00000 1.00000
  Re2 Re 0.00000 0.00000 0.50000 1.00000
  Tc1 Tc 0.44310 0.55690 0.25000 1.00000
  Tc2 Tc 0.55690 0.44310 0.75000 1.00000
  O1 O 0.07036 0.34231 0.12850 1.00000
  O2 O 0.73501 0.60399 0.49309 1.00000
  O3 O 0.34231 0.07036 0.62850 1.00000
  O4 O 0.07260 0.92740 0.25000 1.00000
  O5 O 0.39601 0.26499 0.00691 1.00000
  O6 O 0.60399 0.73501 0.99309 1.00000
  O7 O 0.92740 0.07260 0.75000 1.00000
  O8 O 0.65769 0.92964 0.37150 1.00000
  O9 O 0.26499 0.39601 0.50691 1.00000
  O10 O 0.92964 0.65769 0.87150 1.00000
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