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Tb3Pr(SmSe3)2

Alexandria ALEX

Alex-ID: agm077640952 · Space group: C2/m (#12)

Basic Information

Formula
Tb3Pr(SmSe3)2
Alex-ID
agm077640952
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
303.01
ų
Cell a
7.2001
Å
Cell b
7.2001
Å
Cell c
11.7488
Å
α angle
65.83
°
β angle
114.17
°
γ angle
146.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Pr(SmSe3)2
Tb
3.00 · 25.0%
Pr
1.00 · 8.3%
Sm
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0017
eV/atom
Formation energy
-1.8029
eV/atom
Corrected total energy
-70.7066
eV
Raw total energy
-70.7066
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0102
eV
DOS at Fermi level
4.8134
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_157_spg12

Decomposition

TbSm4Se5 Tb3Sm2Se5 Tb2Pr3Se5

Computed at

2025-01-10 04:05:01

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: agm077640952).

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 agm077640952
data_agm077640952
_cell_length_a     7.20007
_cell_length_b     7.20007
_cell_length_c     11.74881
_cell_angle_alpha  65.83206
_cell_angle_beta   114.16794
_cell_angle_gamma  146.61308
_cell_volume       303.00621
_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 0.83659 0.16341 0.66793 1.00000
  Tb2 Tb 0.16341 0.83659 0.33207 1.00000
  Tb3 Tb 0.50000 0.50000 0.00000 1.00000
  Pr1 Pr 0.50000 0.50000 0.50000 1.00000
  Sm1 Sm 0.16712 0.83288 0.83315 1.00000
  Sm2 Sm 0.83288 0.16712 0.16685 1.00000
  Se1 Se 0.49884 0.50116 0.75443 1.00000
  Se2 Se 0.50116 0.49884 0.24557 1.00000
  Se3 Se 0.83673 0.16327 0.91601 1.00000
  Se4 Se 0.16327 0.83673 0.08399 1.00000
  Se5 Se 0.82500 0.17500 0.41489 1.00000
  Se6 Se 0.17500 0.82500 0.58511 1.00000
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