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TbPm3(SmHo3)2

Alexandria ALEX

Alex-ID: agm004659331 · Space group: C2/m (#12)

Basic Information

Formula
TbPm3(SmHo3)2
Alex-ID
agm004659331
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
386.60
ų
Cell a
6.2013
Å
Cell b
6.2013
Å
Cell c
11.7870
Å
α angle
95.01
°
β angle
95.01
°
γ angle
119.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPm3(SmHo3)2
Tb
1.00 · 8.3%
Pm
3.00 · 25.0%
Sm
2.00 · 16.7%
Ho
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0219
eV/atom
Formation energy
0.0156
eV/atom
Corrected total energy
-55.6147
eV
Raw total energy
-55.6147
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0113
eV
DOS at Fermi level
14.2566
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_178_spg12

Decomposition

Pm2SmHo6 Pm(SmHo3)2 Tb4Pm3Sm Pm3SmHo4

Computed at

2022-06-28 15:48:33.928673

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: agm004659331).

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 agm004659331
data_agm004659331
_cell_length_a     6.20132
_cell_length_b     6.20132
_cell_length_c     11.78702
_cell_angle_alpha  95.01344
_cell_angle_beta   95.01344
_cell_angle_gamma  119.97971
_cell_volume       386.59785
_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 0.16666 0.83334 0.50000 1.00000
  Pm2 Pm 0.83334 0.16666 0.50000 1.00000
  Pm3 Pm 0.50000 0.50000 0.50000 1.00000
  Sm1 Sm 0.33341 0.66659 0.00000 1.00000
  Sm2 Sm 0.66659 0.33341 0.00000 1.00000
  Ho1 Ho 0.91678 0.58369 0.75117 1.00000
  Ho2 Ho 0.75024 0.75024 0.24895 1.00000
  Ho3 Ho 0.08322 0.41631 0.24883 1.00000
  Ho4 Ho 0.58369 0.91678 0.75117 1.00000
  Ho5 Ho 0.24976 0.24976 0.75105 1.00000
  Ho6 Ho 0.41631 0.08322 0.24883 1.00000
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