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Tb2Pm5Sm12

Alexandria ALEX

Alex-ID: agm005650178 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Pm5Sm12
Alex-ID
agm005650178
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
657.87
ų
Cell a
7.1404
Å
Cell b
8.7693
Å
Cell c
11.7335
Å
α angle
108.97
°
β angle
107.71
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Pm5Sm12
Tb
2.00 · 10.5%
Pm
5.00 · 26.3%
Sm
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1400
eV/atom
Formation energy
0.1374
eV/atom
Corrected total energy
-87.0901
eV
Raw total energy
-87.0901
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
27.7770
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_201_spg12

Decomposition

PmSm2 Tb4Pm3Sm Sm

Computed at

2023-06-26 03:28:46.798376

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: agm005650178).

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 agm005650178
data_agm005650178
_cell_length_a     7.14038
_cell_length_b     8.76931
_cell_length_c     11.73351
_cell_angle_alpha  108.96700
_cell_angle_beta   107.71443
_cell_angle_gamma  90.00001
_cell_volume       657.87255
_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 0.74436 0.00000 0.00000 1.00000
  Tb2 Tb 0.25564 1.00000 1.00000 1.00000
  Pm1 Pm 0.75092 0.50871 0.50183 1.00000
  Pm2 Pm 0.65029 0.09489 0.30057 1.00000
  Pm3 Pm 0.00000 0.50000 0.00000 1.00000
  Pm4 Pm 0.34971 0.90511 0.69943 1.00000
  Pm5 Pm 0.24908 0.49129 0.49817 1.00000
  Sm1 Sm 0.85501 0.93292 0.71003 1.00000
  Sm2 Sm 0.45335 0.79343 0.40030 1.00000
  Sm3 Sm 0.94694 0.79343 0.40030 1.00000
  Sm4 Sm 0.36275 0.38407 0.21201 1.00000
  Sm5 Sm 0.84926 0.38407 0.21201 1.00000
  Sm6 Sm 0.54811 0.69410 0.09622 1.00000
  Sm7 Sm 0.45189 0.30590 0.90378 1.00000
  Sm8 Sm 0.63725 0.61593 0.78799 1.00000
  Sm9 Sm 0.15074 0.61593 0.78799 1.00000
  Sm10 Sm 0.54665 0.20657 0.59970 1.00000
  Sm11 Sm 0.05306 0.20657 0.59970 1.00000
  Sm12 Sm 0.14499 0.06708 0.28997 1.00000
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