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TbPm3(YHo3)2

Alexandria ALEX

Alex-ID: agm004634698 · Space group: C2/m (#12)

Basic Information

Formula
TbPm3(YHo3)2
Alex-ID
agm004634698
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
384.63
ų
Cell a
6.1817
Å
Cell b
6.1817
Å
Cell c
11.7986
Å
α angle
94.99
°
β angle
94.99
°
γ angle
119.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPm3(YHo3)2
Tb
1.00 · 8.3%
Pm
3.00 · 25.0%
Y
2.00 · 16.7%
Ho
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0258
eV/atom
Formation energy
0.0188
eV/atom
Corrected total energy
-59.0564
eV
Raw total energy
-59.0564
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0193
eV
DOS at Fermi level
15.9991
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_178_spg12

Decomposition

Tb(PmHo3)2 PmY2

Computed at

2022-06-30 15:39:13.145280

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: agm004634698).

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 agm004634698
data_agm004634698
_cell_length_a     6.18169
_cell_length_b     6.18169
_cell_length_c     11.79861
_cell_angle_alpha  94.99231
_cell_angle_beta   94.99231
_cell_angle_gamma  119.96741
_cell_volume       384.63222
_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 0.00000 0.00000 0.00000 1.00000
  Pm1 Pm 0.16680 0.83320 0.50000 1.00000
  Pm2 Pm 0.83320 0.16680 0.50000 1.00000
  Pm3 Pm 0.50000 0.50000 0.50000 1.00000
  Y1 Y 0.33333 0.66667 0.00000 1.00000
  Y2 Y 0.66667 0.33333 0.00000 1.00000
  Ho1 Ho 0.91709 0.58437 0.75203 1.00000
  Ho2 Ho 0.75018 0.75018 0.24803 1.00000
  Ho3 Ho 0.08291 0.41563 0.24797 1.00000
  Ho4 Ho 0.58437 0.91709 0.75203 1.00000
  Ho5 Ho 0.24982 0.24982 0.75197 1.00000
  Ho6 Ho 0.41563 0.08291 0.24797 1.00000
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