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Ba5TmSe6

Alexandria ALEX

Alex-ID: agm003676593 · Space group: C2/m (#12)

Basic Information

Formula
Ba5TmSe6
Alex-ID
agm003676593
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
409.73
ų
Cell a
7.9371
Å
Cell b
7.9631
Å
Cell c
7.9511
Å
α angle
59.95
°
β angle
80.32
°
γ angle
70.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba5TmSe6
Ba
5.00 · 41.7%
Tm
1.00 · 8.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0341
eV/atom
Formation energy
-1.9508
eV/atom
Corrected total energy
-58.4386
eV
Raw total energy
-58.4386
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5098
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_8_spg12

Decomposition

TmSe BaSe

Computed at

2022-04-10 02:52:34.497958

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: agm003676593).

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 agm003676593
data_agm003676593
_cell_length_a     7.93708
_cell_length_b     7.96310
_cell_length_c     7.95114
_cell_angle_alpha  59.95024
_cell_angle_beta   80.31781
_cell_angle_gamma  70.37511
_cell_volume       409.72769
_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
  Ba1 Ba 0.50000 0.17122 0.65755 1.00000
  Ba2 Ba 1.00000 0.33446 0.33109 1.00000
  Ba3 Ba 0.50000 0.50000 0.00000 1.00000
  Ba4 Ba 0.00000 0.66554 0.66891 1.00000
  Ba5 Ba 0.50000 0.82878 0.34245 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.77040 0.07623 0.30310 1.00000
  Se2 Se 0.22960 0.62067 0.30310 1.00000
  Se3 Se 0.23269 0.22310 0.00000 1.00000
  Se4 Se 0.76731 0.77690 1.00000 1.00000
  Se5 Se 0.77040 0.37933 0.69690 1.00000
  Se6 Se 0.22960 0.92377 0.69690 1.00000
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