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TbPm3Y

Alexandria ALEX

Alex-ID: agm003705396 · Space group: C2/m (#12)

Basic Information

Formula
TbPm3Y
Alex-ID
agm003705396
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
338.75
ų
Cell a
3.6704
Å
Cell b
8.6102
Å
Cell c
11.3094
Å
α angle
74.06
°
β angle
99.34
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPm3Y
Tb
2.00 · 20.0%
Pm
6.00 · 60.0%
Y
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0281
eV/atom
Formation energy
0.0228
eV/atom
Corrected total energy
-50.4664
eV
Raw total energy
-50.4664
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0096
eV
DOS at Fermi level
17.7194
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

ABC3_1382_spg12

Decomposition

Pm5Y PmY2 Tb5Pm3

Computed at

2022-04-18 04:07:00.589455

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: agm003705396).

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 agm003705396
data_agm003705396
_cell_length_a     3.67044
_cell_length_b     8.61023
_cell_length_c     11.30944
_cell_angle_alpha  74.06160
_cell_angle_beta   99.33888
_cell_angle_gamma  90.00000
_cell_volume       338.74736
_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 0.78294 0.81659 0.56588 1.00000
  Tb2 Tb 0.21706 0.18341 0.43412 1.00000
  Pm1 Pm 0.01720 0.77898 0.03440 1.00000
  Pm2 Pm 0.98280 0.22102 0.96560 1.00000
  Pm3 Pm 0.38306 0.01440 0.76611 1.00000
  Pm4 Pm 0.61694 0.98560 0.23389 1.00000
  Pm5 Pm 0.18404 0.61811 0.36808 1.00000
  Pm6 Pm 0.81596 0.38189 0.63192 1.00000
  Y1 Y 0.58392 0.41400 0.16783 1.00000
  Y2 Y 0.41608 0.58600 0.83217 1.00000
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