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Tb2PrTmSe4

Alexandria ALEX

Alex-ID: agm004778437 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Tb2PrTmSe4
Alex-ID
agm004778437
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
198.04
ų
Cell a
4.0561
Å
Cell b
7.0774
Å
Cell c
7.2821
Å
α angle
71.32
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2PrTmSe4
Tb
2.00 · 25.0%
Pr
1.00 · 12.5%
Tm
1.00 · 12.5%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0241
eV/atom
Formation energy
-1.7480
eV/atom
Corrected total energy
-46.4667
eV
Raw total energy
-46.4667
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
4.2382
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

PrTmSe2 TbTmSe2 Tb4PrSe5

Computed at

2022-07-20 17:16:59.662398

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: agm004778437).

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 agm004778437
data_agm004778437
_cell_length_a     4.05613
_cell_length_b     7.07745
_cell_length_c     7.28209
_cell_angle_alpha  71.32346
_cell_angle_beta   89.99972
_cell_angle_gamma  89.99969
_cell_volume       198.03903
_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 0.00000 0.00000 1.00000 1.00000
  Tb2 Tb 0.50000 0.00000 0.50000 1.00000
  Pr1 Pr 0.50000 0.50000 1.00000 1.00000
  Tm1 Tm 0.00000 0.49999 0.50000 1.00000
  Se1 Se 0.00000 0.75703 0.73691 1.00000
  Se2 Se 1.00000 0.24297 0.26309 1.00000
  Se3 Se 0.50000 0.74879 0.26086 1.00000
  Se4 Se 0.50000 0.25121 0.73914 1.00000
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