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Tb6PmSm12

Alexandria ALEX

Alex-ID: agm006115715 · Space group: R-3m (#166)

Basic Information

Formula
Tb6PmSm12
Alex-ID
agm006115715
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
655.21
ų
Cell a
8.8067
Å
Cell b
8.8067
Å
Cell c
8.8067
Å
α angle
98.93
°
β angle
98.93
°
γ angle
98.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6PmSm12
Tb
6.00 · 31.6%
Pm
1.00 · 5.3%
Sm
12.00 · 63.2%

Energy & Stability

Energy above hull
0.2060
eV/atom
Formation energy
0.2038
eV/atom
Corrected total energy
-85.3547
eV
Raw total energy
-85.3547
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
36.1348
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB6C12_40_spg148

Decomposition

Tb4Pm3Sm Sm Tb2Sm

Computed at

2023-08-26 06:54:42.935416

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: agm006115715).

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 agm006115715
data_agm006115715
_cell_length_a     8.80671
_cell_length_b     8.80671
_cell_length_c     8.80671
_cell_angle_alpha  98.93236
_cell_angle_beta   98.93236
_cell_angle_gamma  98.93235
_cell_volume       655.20870
_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 0.90240 0.33972 0.90240 1.00000
  Tb2 Tb 0.90240 0.90240 0.33972 1.00000
  Tb3 Tb 0.33972 0.90240 0.90240 1.00000
  Tb4 Tb 0.09760 0.09760 0.66028 1.00000
  Tb5 Tb 0.09760 0.66028 0.09760 1.00000
  Tb6 Tb 0.66028 0.09760 0.09760 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.75914 0.24086 0.50000 1.00000
  Sm2 Sm 0.35515 0.08324 0.35515 1.00000
  Sm3 Sm 0.35515 0.35515 0.08324 1.00000
  Sm4 Sm 0.91676 0.64485 0.64485 1.00000
  Sm5 Sm 0.64485 0.64485 0.91676 1.00000
  Sm6 Sm 0.64485 0.91676 0.64485 1.00000
  Sm7 Sm 0.50000 0.75914 0.24086 1.00000
  Sm8 Sm 0.24086 0.50000 0.75914 1.00000
  Sm9 Sm 0.24086 0.75914 0.50000 1.00000
  Sm10 Sm 0.50000 0.24086 0.75914 1.00000
  Sm11 Sm 0.75914 0.50000 0.24086 1.00000
  Sm12 Sm 0.08324 0.35515 0.35515 1.00000
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