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Tb2Pm5Ho12

Alexandria ALEX

Alex-ID: agm005667755 · Space group: P-1 (#2)

Basic Information

Formula
Tb2Pm5Ho12
Alex-ID
agm005667755
Elements
3
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
606.04
ų
Cell a
7.9532
Å
Cell b
8.7096
Å
Cell c
12.8285
Å
α angle
132.71
°
β angle
72.06
°
γ angle
111.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Pm5Ho12
Tb
2.00 · 10.5%
Pm
5.00 · 26.3%
Ho
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0255
eV/atom
Formation energy
0.0194
eV/atom
Corrected total energy
-87.5918
eV
Raw total energy
-87.5918
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.0207
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_461_spg2

Decomposition

Tb(PmHo3)2 TbPm3Ho4 Pm2Ho7

Computed at

2023-06-26 03:55:56.458015

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: agm005667755).

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 agm005667755
data_agm005667755
_cell_length_a     7.95323
_cell_length_b     8.70964
_cell_length_c     12.82850
_cell_angle_alpha  132.71388
_cell_angle_beta   72.05874
_cell_angle_gamma  111.24236
_cell_volume       606.03653
_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 0.57873 0.84337 0.81714 1.00000
  Tb2 Tb 0.42127 0.15663 0.18286 1.00000
  Pm1 Pm 0.26237 0.47346 0.55234 1.00000
  Pm2 Pm 0.15859 0.68430 0.13192 1.00000
  Pm3 Pm 0.00000 0.00000 0.50000 1.00000
  Pm4 Pm 0.84141 0.31570 0.86808 1.00000
  Pm5 Pm 0.73763 0.52654 0.44766 1.00000
  Ho1 Ho 0.94634 0.10351 0.28749 1.00000
  Ho2 Ho 0.10463 0.79011 0.92097 1.00000
  Ho3 Ho 0.63260 0.73816 0.02690 1.00000
  Ho4 Ho 0.21242 0.57784 0.34108 1.00000
  Ho5 Ho 0.68137 0.62990 0.23585 1.00000
  Ho6 Ho 0.52429 0.94753 0.60543 1.00000
  Ho7 Ho 0.47571 0.05247 0.39457 1.00000
  Ho8 Ho 0.78758 0.42216 0.65892 1.00000
  Ho9 Ho 0.31863 0.37010 0.76415 1.00000
  Ho10 Ho 0.89537 0.20989 0.07903 1.00000
  Ho11 Ho 0.36740 0.26184 0.97310 1.00000
  Ho12 Ho 0.05366 0.89649 0.71251 1.00000
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