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Tb2Pm5Y2

Alexandria ALEX

Alex-ID: agm010048848 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Tb2Pm5Y2
Alex-ID
agm010048848
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
300.48
ų
Cell a
6.2603
Å
Cell b
6.2603
Å
Cell c
15.3194
Å
α angle
65.87
°
β angle
65.87
°
γ angle
33.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Pm5Y2
Tb
2.00 · 22.2%
Pm
5.00 · 55.6%
Y
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0219
eV/atom
Formation energy
0.0162
eV/atom
Corrected total energy
-45.7985
eV
Raw total energy
-45.7985
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.4156
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_313_spg12

Decomposition

Pm5Y PmY2 Tb5Pm3

Computed at

2024-05-10 19:37:39.949495

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: agm010048848).

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 agm010048848
data_agm010048848
_cell_length_a     6.26035
_cell_length_b     6.26035
_cell_length_c     15.31940
_cell_angle_alpha  65.87208
_cell_angle_beta   65.87208
_cell_angle_gamma  33.60535
_cell_volume       300.48343
_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 0.33338 0.33338 0.22307 1.00000
  Tb2 Tb 0.66662 0.66662 0.77693 1.00000
  Pm1 Pm 0.33307 0.33307 0.88794 1.00000
  Pm2 Pm 0.66693 0.66693 0.11206 1.00000
  Pm3 Pm 0.66703 0.66703 0.44395 1.00000
  Pm4 Pm 0.33297 0.33297 0.55605 1.00000
  Pm5 Pm 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.99940 0.99940 0.33331 1.00000
  Y2 Y 0.00060 0.00060 0.66669 1.00000
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