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Tb4Pm2Er5

Alexandria ALEX

Alex-ID: agm005651676 · Space group: C2/m (#12)

Basic Information

Formula
Tb4Pm2Er5
Alex-ID
agm005651676
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
352.34
ų
Cell a
3.6606
Å
Cell b
9.9093
Å
Cell c
12.6499
Å
α angle
124.00
°
β angle
81.61
°
γ angle
111.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Pm2Er5
Tb
4.00 · 36.4%
Pm
2.00 · 18.2%
Er
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0671
eV/atom
Formation energy
0.0614
eV/atom
Corrected total energy
-50.1698
eV
Raw total energy
-50.1698
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.0510
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_290_spg12

Decomposition

Pm2Er7 Tb5Er4 Tb5Pm3

Computed at

2023-06-24 08:13:39.225330

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: agm005651676).

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 agm005651676
data_agm005651676
_cell_length_a     3.66064
_cell_length_b     9.90928
_cell_length_c     12.64994
_cell_angle_alpha  123.99851
_cell_angle_beta   81.61064
_cell_angle_gamma  111.70747
_cell_volume       352.34052
_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 0.75228 0.42490 0.34412 1.00000
  Tb2 Tb 0.32185 0.35004 0.05689 1.00000
  Tb3 Tb 0.24772 0.57510 0.65588 1.00000
  Tb4 Tb 0.67815 0.64996 0.94311 1.00000
  Pm1 Pm 0.88968 0.27484 0.77118 1.00000
  Pm2 Pm 0.11032 0.72516 0.22882 1.00000
  Er1 Er 0.92559 0.04439 0.23729 1.00000
  Er2 Er 0.07441 0.95561 0.76271 1.00000
  Er3 Er 0.57793 0.82661 0.49799 1.00000
  Er4 Er 0.50000 0.00000 0.00000 1.00000
  Er5 Er 0.42207 0.17339 0.50201 1.00000
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