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Tb2Mn2Se2S3

Alexandria ALEX

Alex-ID: agm004487282 · Space group: I4/mmm (#139)

Basic Information

Formula
Tb2Mn2Se2S3
Alex-ID
agm004487282
Elements
4
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
197.27
ų
Cell a
4.6460
Å
Cell b
4.6460
Å
Cell c
9.7116
Å
α angle
103.84
°
β angle
103.84
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Mn2Se2S3
Tb
2.00 · 22.2%
Mn
2.00 · 22.2%
Se
2.00 · 22.2%
S
3.00 · 33.3%

Energy & Stability

Energy above hull
0.2598
eV/atom
Formation energy
-1.3027
eV/atom
Corrected total energy
-58.6914
eV
Raw total energy
-56.7010
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2910
Total magnetisation
9.4422
μB

Additional Information

Prototype ID

A2B2C2D3_1_spg139

Decomposition

MnSe Tb2S3

Computed at

2022-06-17 04:57:30.558972

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: agm004487282).

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 agm004487282
data_agm004487282
_cell_length_a     4.64605
_cell_length_b     4.64605
_cell_length_c     9.71156
_cell_angle_alpha  103.83943
_cell_angle_beta   103.83943
_cell_angle_gamma  90.00000
_cell_volume       197.27242
_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 0.17407 0.17407 0.34814 1.00000
  Tb2 Tb 0.82593 0.82593 0.65186 1.00000
  Mn1 Mn 0.50000 0.00000 0.00000 1.00000
  Mn2 Mn 0.00000 0.50000 0.00000 1.00000
  Se1 Se 0.59485 0.59485 0.18970 1.00000
  Se2 Se 0.40515 0.40515 0.81030 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
  S2 S 0.25000 0.75000 0.50000 1.00000
  S3 S 0.75000 0.25000 0.50000 1.00000
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