Navigation

HEAS Data Platform · Materials Science Database

Tb5(PmEr6)2

Alexandria ALEX

Alex-ID: agm003372865 · Space group: C2/m (#12)

Basic Information

Formula
Tb5(PmEr6)2
Alex-ID
agm003372865
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
610.17
ų
Cell a
9.1987
Å
Cell b
12.2806
Å
Cell c
8.4896
Å
α angle
132.41
°
β angle
90.00
°
γ angle
111.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5(PmEr6)2
Tb
5.00 · 26.3%
Pm
2.00 · 10.5%
Er
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1367
eV/atom
Formation energy
0.1313
eV/atom
Corrected total energy
-84.9233
eV
Raw total energy
-84.9233
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
27.1771
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

A2B5C12_28_spg12

Decomposition

Pm2Er7 Tb5Er4 TbEr2

Computed at

2022-03-12 00:23:05.244083

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: agm003372865).

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 agm003372865
data_agm003372865
_cell_length_a     9.19872
_cell_length_b     12.28063
_cell_length_c     8.48956
_cell_angle_alpha  132.41442
_cell_angle_beta   90.00000
_cell_angle_gamma  111.99473
_cell_volume       610.17275
_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 0.30027 0.60053 0.61169 1.00000
  Tb2 Tb 0.23177 0.46355 0.88845 1.00000
  Tb3 Tb 0.00000 0.00000 0.50000 1.00000
  Tb4 Tb 0.76823 0.53645 0.11155 1.00000
  Tb5 Tb 0.69973 0.39947 0.38831 1.00000
  Pm1 Pm 0.68166 0.00000 0.00000 1.00000
  Pm2 Pm 0.31834 1.00000 1.00000 1.00000
  Er1 Er 0.08894 0.17788 0.29666 1.00000
  Er2 Er 0.02583 0.69173 0.93593 1.00000
  Er3 Er 0.66590 0.69173 0.93593 1.00000
  Er4 Er 0.18150 0.74492 0.40127 1.00000
  Er5 Er 0.56342 0.74492 0.40127 1.00000
  Er6 Er 0.55691 0.11381 0.78274 1.00000
  Er7 Er 0.44309 0.88619 0.21726 1.00000
  Er8 Er 0.81850 0.25508 0.59873 1.00000
  Er9 Er 0.43658 0.25508 0.59873 1.00000
  Er10 Er 0.97417 0.30827 0.06407 1.00000
  Er11 Er 0.33410 0.30827 0.06407 1.00000
  Er12 Er 0.91106 0.82212 0.70334 1.00000
Get direct link