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Tb2Mn2Se2O5

Alexandria ALEX

Alex-ID: agm002298372 · Space group: I4/mmm (#139)

Basic Information

Formula
Tb2Mn2Se2O5
Alex-ID
agm002298372
Elements
4
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
180.45
ų
Cell a
3.8829
Å
Cell b
3.8829
Å
Cell c
12.2713
Å
α angle
98.98
°
β angle
98.98
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Mn2Se2O5
Mn
2.00 · 18.2%
Tb
2.00 · 18.2%
O
5.00 · 45.5%
Se
2.00 · 18.2%

Energy & Stability

Energy above hull
0.3264
eV/atom
Formation energy
-2.2082
eV/atom
Corrected total energy
-83.6662
eV
Raw total energy
-76.7931
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1431
Total magnetisation
6.3991
μB

Additional Information

Prototype ID

A2B2C2D5_7_spg139

Decomposition

TbMnO3 MnSe2 Tb2O3 Se

Computed at

2018-10-25 14:35:12

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: agm002298372).

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 agm002298372
data_agm002298372
_cell_length_a     3.88289
_cell_length_b     3.88290
_cell_length_c     12.27126
_cell_angle_alpha  98.97970
_cell_angle_beta   98.98274
_cell_angle_gamma  89.99917
_cell_volume       180.44708
_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
  Mn1 Mn 0.07665 0.07664 0.15253 1.00000
  Mn2 Mn 0.92335 0.92335 0.84746 1.00000
  Tb1 Tb 0.34842 0.34845 0.69534 1.00000
  Tb2 Tb 0.65159 0.65156 0.30467 1.00000
  O1 O 1.00000 1.00000 0.00001 1.00000
  O2 O 0.10025 0.59995 0.20072 1.00000
  O3 O 0.40002 0.89977 0.79928 1.00000
  O4 O 0.59998 0.10023 0.20072 1.00000
  O5 O 0.89975 0.40004 0.79928 1.00000
  Se1 Se 0.20909 0.20902 0.42270 1.00000
  Se2 Se 0.79092 0.79098 0.57731 1.00000
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