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Tb2Pm5Er4

Alexandria ALEX

Alex-ID: agm005651648 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Pm5Er4
Alex-ID
agm005651648
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
360.30
ų
Cell a
3.5390
Å
Cell b
11.5932
Å
Cell c
8.9793
Å
α angle
93.94
°
β angle
101.37
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Pm5Er4
Tb
2.00 · 18.2%
Pm
5.00 · 45.5%
Er
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0787
eV/atom
Formation energy
0.0733
eV/atom
Corrected total energy
-50.4625
eV
Raw total energy
-50.4625
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.3484
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_643_spg12

Decomposition

PmEr2 Tb5Pm3 Pm

Computed at

2023-06-22 11:00:41.780353

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: agm005651648).

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 agm005651648
data_agm005651648
_cell_length_a     3.53902
_cell_length_b     11.59317
_cell_length_c     8.97927
_cell_angle_alpha  93.93508
_cell_angle_beta   101.36529
_cell_angle_gamma  89.99984
_cell_volume       360.29528
_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 0.71606 0.35143 0.43212 1.00000
  Tb2 Tb 0.28394 0.64857 0.56788 1.00000
  Pm1 Pm 0.90377 0.46496 0.80754 1.00000
  Pm2 Pm 0.09623 0.53504 0.19246 1.00000
  Pm3 Pm 0.82359 0.93054 0.64719 1.00000
  Pm4 Pm 0.50000 0.00000 0.00000 1.00000
  Pm5 Pm 0.17641 0.06946 0.35281 1.00000
  Er1 Er 0.35970 0.20475 0.71940 1.00000
  Er2 Er 0.96546 0.74109 0.93092 1.00000
  Er3 Er 0.64030 0.79525 0.28060 1.00000
  Er4 Er 0.03454 0.25891 0.06908 1.00000
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