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La2TbMnS5

Alexandria ALEX

Alex-ID: agm005159673 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
La2TbMnS5
Alex-ID
agm005159673
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
404.88
ų
Cell a
3.9905
Å
Cell b
8.5861
Å
Cell c
12.1495
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2TbMnS5
La
4.00 · 22.2%
Tb
2.00 · 11.1%
Mn
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0526
eV/atom
Formation energy
-2.1839
eV/atom
Corrected total energy
-127.8989
eV
Raw total energy
-121.2643
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0929
eV
DOS at Fermi level
6.5325
Total magnetisation
8.7097
μB

Additional Information

Prototype ID

ABC2D5_217_spg36

Decomposition

La(TbS2)3 La2S3 Mn MnS

Computed at

2023-01-19 13:53:16.447150

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: agm005159673).

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 agm005159673
data_agm005159673
_cell_length_a     3.99052
_cell_length_b     8.58609
_cell_length_c     12.14945
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.43739
_cell_volume       404.87974
_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
  La1 La 0.87601 0.75202 0.84063 1.00000
  La2 La 0.11870 0.23739 0.69186 1.00000
  La3 La 0.12399 0.24798 0.34063 1.00000
  La4 La 0.88130 0.76261 0.19186 1.00000
  Tb1 Tb 0.81410 0.62820 0.52382 1.00000
  Tb2 Tb 0.18590 0.37180 0.02382 1.00000
  Mn1 Mn 0.55052 0.10105 0.92919 1.00000
  Mn2 Mn 0.44948 0.89895 0.42919 1.00000
  S1 S 0.34835 0.69671 0.01578 1.00000
  S2 S 0.68733 0.37466 0.86308 1.00000
  S3 S 0.49379 0.98759 0.75678 1.00000
  S4 S 0.30092 0.60185 0.68119 1.00000
  S5 S 0.98043 0.96085 0.52164 1.00000
  S6 S 0.65165 0.30329 0.51578 1.00000
  S7 S 0.31267 0.62534 0.36308 1.00000
  S8 S 0.50621 0.01241 0.25678 1.00000
  S9 S 0.69908 0.39815 0.18119 1.00000
  S10 S 0.01957 0.03915 0.02164 1.00000
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