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TbPm12Y7

Alexandria ALEX

Alex-ID: agm005789691 · Space group: R-3 (#148)

Basic Information

Formula
TbPm12Y7
Alex-ID
agm005789691
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
697.54
ų
Cell a
6.8078
Å
Cell b
11.1113
Å
Cell c
11.1113
Å
α angle
64.06
°
β angle
78.22
°
γ angle
101.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPm12Y7
Tb
1.00 · 5.0%
Pm
12.00 · 60.0%
Y
7.00 · 35.0%

Energy & Stability

Energy above hull
0.2952
eV/atom
Formation energy
0.2894
eV/atom
Corrected total energy
-101.0941
eV
Raw total energy
-101.0941
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0110
eV
DOS at Fermi level
26.9439
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C12_97_spg148

Decomposition

Pm5Y PmY2 Tb5Pm3

Computed at

2023-07-16 13:16:41.556873

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: agm005789691).

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 agm005789691
data_agm005789691
_cell_length_a     6.80780
_cell_length_b     11.11134
_cell_length_c     11.11134
_cell_angle_alpha  64.05964
_cell_angle_beta   78.21558
_cell_angle_gamma  101.78441
_cell_volume       697.53650
_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 0.72789 0.47651 0.06355 1.00000
  Pm2 Pm 0.20856 0.93645 0.54006 1.00000
  Pm3 Pm 0.28121 0.21299 0.21096 1.00000
  Pm4 Pm 0.50783 0.78904 0.42395 1.00000
  Pm5 Pm 0.74862 0.54006 0.52349 1.00000
  Pm6 Pm 0.93178 0.42395 0.78701 1.00000
  Pm7 Pm 0.06822 0.57605 0.21299 1.00000
  Pm8 Pm 0.25138 0.45994 0.47651 1.00000
  Pm9 Pm 0.49217 0.21096 0.57605 1.00000
  Pm10 Pm 0.71879 0.78701 0.78904 1.00000
  Pm11 Pm 0.79144 0.06355 0.45994 1.00000
  Pm12 Pm 0.27211 0.52349 0.93645 1.00000
  Y1 Y 0.78030 0.16101 0.14231 1.00000
  Y2 Y 0.07738 0.85769 0.30332 1.00000
  Y3 Y 0.38070 0.30332 0.83899 1.00000
  Y4 Y 0.50000 0.00000 0.00000 1.00000
  Y5 Y 0.61930 0.69668 0.16101 1.00000
  Y6 Y 0.92262 0.14231 0.69668 1.00000
  Y7 Y 0.21970 0.83899 0.85769 1.00000
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