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TbHo2TcO8

Alexandria ALEX

Alex-ID: agm004906232 · Space group: Cmmm (#65)

Basic Information

Formula
TbHo2TcO8
Alex-ID
agm004906232
Elements
4
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
170.58
ų
Cell a
5.0372
Å
Cell b
5.0335
Å
Cell c
6.7282
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbHo2TcO8
Tb
1.00 · 8.3%
Ho
2.00 · 16.7%
Tc
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1323
eV/atom
Formation energy
-3.1120
eV/atom
Corrected total energy
-101.1653
eV
Raw total energy
-95.5470
eV

Electronic Structure

Indirect band gap
0.7725
eV
Direct band gap
0.7725
eV
DOS at Fermi level
-0.0978
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_894_spg65

Decomposition

Tb(TcO4)3 Tb2O3 Ho2O3

Computed at

2023-01-07 15:24:23.364441

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: agm004906232).

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 agm004906232
data_agm004906232
_cell_length_a     5.03716
_cell_length_b     5.03350
_cell_length_c     6.72820
_cell_angle_alpha  89.99925
_cell_angle_beta   89.99842
_cell_angle_gamma  90.46980
_cell_volume       170.58478
_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
  Tb1 Tb 0.00000 0.00000 0.50000 1.00000
  Ho1 Ho 0.49995 0.49996 0.74850 1.00000
  Ho2 Ho 0.50005 0.50004 0.25150 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  O1 O 0.18238 0.81671 0.20724 1.00000
  O2 O 0.73086 0.73160 0.99995 1.00000
  O3 O 0.81755 0.18322 0.20724 1.00000
  O4 O 0.81762 0.18329 0.79276 1.00000
  O5 O 0.26914 0.26840 0.00005 1.00000
  O6 O 0.18245 0.81678 0.79276 1.00000
  O7 O 0.69064 0.69152 0.50003 1.00000
  O8 O 0.30936 0.30848 0.49997 1.00000
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