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Tb8PmSm2

Alexandria ALEX

Alex-ID: agm003517841 · Space group: C2/m (#12)

Basic Information

Formula
Tb8PmSm2
Alex-ID
agm003517841
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
373.93
ų
Cell a
5.5934
Å
Cell b
10.1505
Å
Cell c
10.1505
Å
α angle
40.52
°
β angle
92.77
°
γ angle
92.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb8PmSm2
Tb
8.00 · 72.7%
Pm
1.00 · 9.1%
Sm
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1639
eV/atom
Formation energy
0.1599
eV/atom
Corrected total energy
-49.4972
eV
Raw total energy
-49.4972
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.7988
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C8_336_spg12

Decomposition

Tb5Sm Tb4Pm3Sm Tb2Sm

Computed at

2022-03-17 05:14:52.224801

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: agm003517841).

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 agm003517841
data_agm003517841
_cell_length_a     5.59336
_cell_length_b     10.15051
_cell_length_c     10.15051
_cell_angle_alpha  40.52024
_cell_angle_beta   92.76791
_cell_angle_gamma  92.76791
_cell_volume       373.93481
_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 0.26663 0.13580 0.60219 1.00000
  Tb2 Tb 0.26663 0.60219 0.13580 1.00000
  Tb3 Tb 0.73337 0.86420 0.39781 1.00000
  Tb4 Tb 0.23741 0.54570 0.54570 1.00000
  Tb5 Tb 0.73337 0.39781 0.86420 1.00000
  Tb6 Tb 0.23318 0.18700 0.18700 1.00000
  Tb7 Tb 0.76682 0.81300 0.81300 1.00000
  Tb8 Tb 0.76259 0.45430 0.45430 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.74703 0.28426 0.28426 1.00000
  Sm2 Sm 0.25297 0.71574 0.71574 1.00000
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