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Tb7PmY12

Alexandria ALEX

Alex-ID: agm005776176 · Space group: R-3 (#148)

Basic Information

Formula
Tb7PmY12
Alex-ID
agm005776176
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
673.88
ų
Cell a
6.7939
Å
Cell b
10.9389
Å
Cell c
10.9390
Å
α angle
64.17
°
β angle
78.05
°
γ angle
101.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb7PmY12
Tb
7.00 · 35.0%
Pm
1.00 · 5.0%
Y
12.00 · 60.0%

Energy & Stability

Energy above hull
0.3414
eV/atom
Formation energy
0.3359
eV/atom
Corrected total energy
-108.0157
eV
Raw total energy
-108.0157
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
29.8849
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C12_97_spg148

Decomposition

Tb2PmY6 Tb5Y Tb2Y7

Computed at

2023-07-16 12:01:19.044560

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: agm005776176).

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 agm005776176
data_agm005776176
_cell_length_a     6.79394
_cell_length_b     10.93892
_cell_length_c     10.93904
_cell_angle_alpha  64.16871
_cell_angle_beta   78.05194
_cell_angle_gamma  101.94708
_cell_volume       673.87854
_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 0.79122 0.16588 0.13753 1.00000
  Tb2 Tb 0.07126 0.86247 0.30341 1.00000
  Tb3 Tb 0.37467 0.30341 0.83412 1.00000
  Tb4 Tb 0.50000 0.00000 0.00000 1.00000
  Tb5 Tb 0.62533 0.69659 0.16588 1.00000
  Tb6 Tb 0.92874 0.13753 0.69659 1.00000
  Tb7 Tb 0.20878 0.83412 0.86247 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.73572 0.47930 0.06632 1.00000
  Y2 Y 0.19796 0.93368 0.54562 1.00000
  Y3 Y 0.29166 0.21481 0.21173 1.00000
  Y4 Y 0.49663 0.78827 0.42654 1.00000
  Y5 Y 0.74358 0.54562 0.52070 1.00000
  Y6 Y 0.92316 0.42654 0.78519 1.00000
  Y7 Y 0.07684 0.57346 0.21481 1.00000
  Y8 Y 0.25642 0.45438 0.47930 1.00000
  Y9 Y 0.50337 0.21173 0.57346 1.00000
  Y10 Y 0.70834 0.78519 0.78827 1.00000
  Y11 Y 0.80204 0.06632 0.45438 1.00000
  Y12 Y 0.26428 0.52070 0.93368 1.00000
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