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TbPm2ErSe4

Alexandria ALEX

Alex-ID: agm030721554 · Space group: Imma (#74)

Basic Information

Formula
TbPm2ErSe4
Alex-ID
agm030721554
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
399.40
ų
Cell a
8.2664
Å
Cell b
8.2664
Å
Cell c
8.2664
Å
α angle
120.28
°
β angle
119.72
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPm2ErSe4
Tb
2.00 · 12.5%
Pm
4.00 · 25.0%
Er
2.00 · 12.5%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0122
eV/atom
Formation energy
-1.7800
eV/atom
Corrected total energy
-93.7973
eV
Raw total energy
-93.7973
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0087
eV
DOS at Fermi level
10.0329
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_972_spg15

Decomposition

PmErSe2 Tb4PmSe5 TbPm3Se4

Computed at

2025-01-19 06:18:13

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: agm030721554).

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 agm030721554
data_agm030721554
_cell_length_a     8.26638
_cell_length_b     8.26638
_cell_length_c     8.26638
_cell_angle_alpha  120.27981
_cell_angle_beta   119.72290
_cell_angle_gamma  89.99833
_cell_volume       399.40179
_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 0.50000 0.00000 0.50000 1.00000
  Tb2 Tb 0.00000 0.00000 0.00000 1.00000
  Pm1 Pm 0.00000 0.50000 0.00000 1.00000
  Pm2 Pm 0.00000 0.00000 0.50000 1.00000
  Pm3 Pm 0.00000 0.50000 0.50000 1.00000
  Pm4 Pm 0.50000 0.50000 0.00000 1.00000
  Er1 Er 0.50000 0.00000 0.00000 1.00000
  Er2 Er 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.74257 0.75314 0.98944 1.00000
  Se2 Se 0.26370 0.75314 0.51056 1.00000
  Se3 Se 0.73630 0.24686 0.48944 1.00000
  Se4 Se 0.25743 0.24686 0.01056 1.00000
  Se5 Se 0.74466 0.23833 0.99367 1.00000
  Se6 Se 0.74466 0.75100 0.50633 1.00000
  Se7 Se 0.25534 0.24900 0.49367 1.00000
  Se8 Se 0.25534 0.76167 0.00633 1.00000
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