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TbTmSeO2

Alexandria ALEX

Alex-ID: agm005010067 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
TbTmSeO2
Alex-ID
agm005010067
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
185.71
ų
Cell a
3.9965
Å
Cell b
6.4549
Å
Cell c
7.5490
Å
α angle
107.52
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbTmSeO2
Tb
2.00 · 20.0%
Tm
2.00 · 20.0%
Se
2.00 · 20.0%
O
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0030
eV/atom
Formation energy
-3.4108
eV/atom
Corrected total energy
-79.1301
eV
Raw total energy
-76.3209
eV

Electronic Structure

Indirect band gap
2.7462
eV
Direct band gap
2.8620
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1922_spg11

Decomposition

Tm2SeO2 Tb2SeO2

Computed at

2022-08-04 13:11:17.003994

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: agm005010067).

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 agm005010067
data_agm005010067
_cell_length_a     3.99651
_cell_length_b     6.45493
_cell_length_c     7.54903
_cell_angle_alpha  107.51909
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       185.71093
_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 0.25000 0.68357 0.92583 1.00000
  Tb2 Tb 0.75000 0.31643 0.07417 1.00000
  Tm1 Tm 0.25000 0.67315 0.41733 1.00000
  Tm2 Tm 0.75000 0.32685 0.58267 1.00000
  Se1 Se 0.25000 0.04517 0.75679 1.00000
  Se2 Se 0.75000 0.95483 0.24321 1.00000
  O1 O 0.75000 0.51430 0.38374 1.00000
  O2 O 0.25000 0.48570 0.61626 1.00000
  O3 O 0.75000 0.51914 0.87466 1.00000
  O4 O 0.25000 0.48086 0.12534 1.00000
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