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Tb2Pm3TmSe6

Alexandria ALEX

Alex-ID: agm048847765 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Pm3TmSe6
Alex-ID
agm048847765
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
299.48
ų
Cell a
7.1284
Å
Cell b
7.1284
Å
Cell c
7.2273
Å
α angle
80.56
°
β angle
99.44
°
γ angle
59.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Pm3TmSe6
Tb
2.00 · 16.7%
Pm
3.00 · 25.0%
Tm
1.00 · 8.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0063
eV/atom
Formation energy
-1.7875
eV/atom
Corrected total energy
-70.3818
eV
Raw total energy
-70.3817
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0170
eV
DOS at Fermi level
5.7021
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

PmTmSe2 Tb4PmSe5 TbPm3Se4

Computed at

2025-04-01 19:23:19

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: agm048847765).

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 agm048847765
data_agm048847765
_cell_length_a     7.12838
_cell_length_b     7.12838
_cell_length_c     7.22727
_cell_angle_alpha  80.56254
_cell_angle_beta   99.43746
_cell_angle_gamma  59.72773
_cell_volume       299.47776
_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 0.33296 0.33296 0.50000 1.00000
  Tb2 Tb 0.66704 0.66704 0.50000 1.00000
  Pm1 Pm 0.17008 0.17008 0.00000 1.00000
  Pm2 Pm 0.82992 0.82992 0.00000 1.00000
  Pm3 Pm 0.50000 0.50000 0.00000 1.00000
  Tm1 Tm 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.40704 0.92101 0.73715 1.00000
  Se2 Se 0.24834 0.75166 0.26025 1.00000
  Se3 Se 0.59296 0.07899 0.26285 1.00000
  Se4 Se 0.07899 0.59296 0.73715 1.00000
  Se5 Se 0.75166 0.24834 0.73975 1.00000
  Se6 Se 0.92101 0.40704 0.26285 1.00000
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