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Tb6Pm3SmY2

Alexandria ALEX

Alex-ID: agm017641312 · Space group: P-31m (#162)

Basic Information

Formula
Tb6Pm3SmY2
Alex-ID
agm017641312
Elements
4
Sites
12
Space group
P-31m (#162)
Crystal system
trigonal
Volume
392.23
ų
Cell a
6.2447
Å
Cell b
6.2447
Å
Cell c
11.6141
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6Pm3SmY2
Tb
6.00 · 50.0%
Pm
3.00 · 25.0%
Sm
1.00 · 8.3%
Y
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0068
eV/atom
Formation energy
-0.0001
eV/atom
Corrected total energy
-59.6970
eV
Raw total energy
-59.6970
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0116
eV
DOS at Fermi level
14.1640
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_215_spg12

Decomposition

Tb5Pm3 Pm2SmY6 Tb5Y Tb4Pm3Sm

Computed at

2024-12-04 17:01:56

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: agm017641312).

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 agm017641312
data_agm017641312
_cell_length_a     6.24474
_cell_length_b     6.24474
_cell_length_c     11.61411
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       392.23411
_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 0.33303 0.00000 0.24897 1.00000
  Tb2 Tb 0.33303 0.33303 0.75103 1.00000
  Tb3 Tb 0.66697 0.00000 0.75103 1.00000
  Tb4 Tb 0.00000 0.33303 0.24897 1.00000
  Tb5 Tb 0.66697 0.66697 0.24897 1.00000
  Tb6 Tb 0.00000 0.66697 0.75103 1.00000
  Pm1 Pm 0.66667 0.33333 0.50000 1.00000
  Pm2 Pm 0.33333 0.66667 0.50000 1.00000
  Pm3 Pm 0.00000 0.00000 0.50000 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.33333 0.66667 0.00000 1.00000
  Y2 Y 0.66667 0.33333 0.00000 1.00000
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