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Tb2Pm2PrY2

Alexandria ALEX

Alex-ID: agm004548232 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Pm2PrY2
Alex-ID
agm004548232
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
233.21
ų
Cell a
5.1096
Å
Cell b
6.2457
Å
Cell c
8.0894
Å
α angle
97.41
°
β angle
90.00
°
γ angle
114.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Pm2PrY2
Tb
2.00 · 28.6%
Pm
2.00 · 28.6%
Pr
1.00 · 14.3%
Y
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0250
eV/atom
Formation energy
0.0165
eV/atom
Corrected total energy
-36.3601
eV
Raw total energy
-36.3601
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.6780
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_140_spg12

Decomposition

Pm(PrY3)2 Pm2PrY6 Tb4Pm3Pr

Computed at

2022-06-23 03:13:18.893114

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: agm004548232).

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 agm004548232
data_agm004548232
_cell_length_a     5.10957
_cell_length_b     6.24569
_cell_length_c     8.08941
_cell_angle_alpha  97.40586
_cell_angle_beta   90.00000
_cell_angle_gamma  114.14502
_cell_volume       233.20846
_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 0.57137 0.14273 0.71368 1.00000
  Tb2 Tb 0.42863 0.85727 0.28632 1.00000
  Pm1 Pm 0.14234 0.28469 0.42954 1.00000
  Pm2 Pm 0.85766 0.71531 0.57046 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.71462 0.42923 0.14270 1.00000
  Y2 Y 0.28538 0.57077 0.85730 1.00000
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