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Tb3PmY

Alexandria ALEX

Alex-ID: agm003705397 · Space group: Imma (#74)

Basic Information

Formula
Tb3PmY
Alex-ID
agm003705397
Elements
3
Sites
10
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
350.41
ų
Cell a
6.3670
Å
Cell b
8.2370
Å
Cell c
8.2370
Å
α angle
96.13
°
β angle
67.26
°
γ angle
67.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3PmY
Tb
6.00 · 60.0%
Pm
2.00 · 20.0%
Y
2.00 · 20.0%

Energy & Stability

Energy above hull
0.3716
eV/atom
Formation energy
0.3654
eV/atom
Corrected total energy
-46.5669
eV
Raw total energy
-46.5669
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.2441
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC3_3786_spg5

Decomposition

Tb(PmY3)2 Tb5Y Tb5Pm3

Computed at

2022-04-18 04:00:34.130688

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: agm003705397).

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 agm003705397
data_agm003705397
_cell_length_a     6.36704
_cell_length_b     8.23698
_cell_length_c     8.23698
_cell_angle_alpha  96.12703
_cell_angle_beta   67.26367
_cell_angle_gamma  67.26367
_cell_volume       350.41001
_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 0.93395 0.27126 0.86085 1.00000
  Tb2 Tb 0.56605 0.63915 0.22874 1.00000
  Tb3 Tb 0.43395 0.36085 0.77126 1.00000
  Tb4 Tb 0.06605 0.72874 0.13915 1.00000
  Tb5 Tb 0.00000 0.00000 0.50000 1.00000
  Tb6 Tb 0.50000 0.00000 0.50000 1.00000
  Pm1 Pm 0.75000 0.23094 0.26906 1.00000
  Pm2 Pm 0.25000 0.76906 0.73094 1.00000
  Y1 Y 0.00000 0.50000 0.50000 1.00000
  Y2 Y 0.50000 0.00000 0.00000 1.00000
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