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RbCuTcO4

Alexandria ALEX

Alex-ID: agm005049554 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
RbCuTcO4
Alex-ID
agm005049554
Elements
4
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
272.50
ų
Cell a
5.9560
Å
Cell b
6.0529
Å
Cell c
9.0392
Å
α angle
90.00
°
β angle
123.26
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbCuTcO4
Rb
2.00 · 14.3%
Cu
2.00 · 14.3%
Tc
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.2135
eV/atom
Formation energy
-1.6404
eV/atom
Corrected total energy
-93.6182
eV
Raw total energy
-87.9999
eV

Electronic Structure

Indirect band gap
0.1409
eV
Direct band gap
0.2694
eV
DOS at Fermi level
4.0031
Total magnetisation
2.0408
μB

Additional Information

Prototype ID

ABCD4_763_spg11

Decomposition

RbTcO4 Cu

Computed at

2022-07-16 02:56:24.882928

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: agm005049554).

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 agm005049554
data_agm005049554
_cell_length_a     5.95599
_cell_length_b     6.05292
_cell_length_c     9.03923
_cell_angle_alpha  90.00000
_cell_angle_beta   123.25766
_cell_angle_gamma  90.00000
_cell_volume       272.50058
_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
  Rb1 Rb 0.48188 0.75000 0.88189 1.00000
  Rb2 Rb 0.51812 0.25000 0.11811 1.00000
  Cu1 Cu 0.78901 0.75000 0.67715 1.00000
  Cu2 Cu 0.21099 0.25000 0.32285 1.00000
  Tc1 Tc 0.20730 0.75000 0.29463 1.00000
  Tc2 Tc 0.79270 0.25000 0.70537 1.00000
  O1 O 0.01419 0.49201 0.77658 1.00000
  O2 O 0.98581 0.99201 0.22342 1.00000
  O3 O 0.98581 0.50799 0.22342 1.00000
  O4 O 0.01419 0.00799 0.77658 1.00000
  O5 O 0.36902 0.75000 0.17970 1.00000
  O6 O 0.63098 0.25000 0.82030 1.00000
  O7 O 0.40986 0.75000 0.53577 1.00000
  O8 O 0.59014 0.25000 0.46423 1.00000
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