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Tb2PmSe3

Alexandria ALEX

Alex-ID: agm075692963 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Tb2PmSe3
Alex-ID
agm075692963
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
299.34
ų
Cell a
4.0822
Å
Cell b
4.0822
Å
Cell c
20.7416
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2PmSe3
Tb
4.00 · 33.3%
Pm
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0110
eV/atom
Formation energy
-1.7881
eV/atom
Corrected total energy
-70.4319
eV
Raw total energy
-70.4319
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4578
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1369_spg194

Decomposition

Tb4PmSe5 TbPm3Se4

Computed at

2025-03-07 12:10:47

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: agm075692963).

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 agm075692963
data_agm075692963
_cell_length_a     4.08220
_cell_length_b     4.08220
_cell_length_c     20.74163
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       299.33808
_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 0.33333 0.66667 0.58122 1.00000
  Tb2 Tb 0.66667 0.33333 0.41878 1.00000
  Tb3 Tb 0.66667 0.33333 0.08122 1.00000
  Tb4 Tb 0.33333 0.66667 0.91878 1.00000
  Pm1 Pm 0.00000 0.00000 0.25000 1.00000
  Pm2 Pm 0.00000 0.00000 0.75000 1.00000
  Se1 Se 0.33333 0.66667 0.16172 1.00000
  Se2 Se 0.66667 0.33333 0.83828 1.00000
  Se3 Se 0.66667 0.33333 0.66172 1.00000
  Se4 Se 0.33333 0.66667 0.33828 1.00000
  Se5 Se 0.00000 0.00000 0.00000 1.00000
  Se6 Se 0.00000 0.00000 0.50000 1.00000
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