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TbPmY2Er5

Alexandria ALEX

Alex-ID: agm005154465 · Space group: Cmc2_1 (#36)

Basic Information

Formula
TbPmY2Er5
Alex-ID
agm005154465
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
581.77
ų
Cell a
5.5952
Å
Cell b
10.2235
Å
Cell c
10.5740
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPmY2Er5
Tb
2.00 · 11.1%
Pm
2.00 · 11.1%
Y
4.00 · 22.2%
Er
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1633
eV/atom
Formation energy
0.1566
eV/atom
Corrected total energy
-87.4276
eV
Raw total energy
-87.4276
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0116
eV
DOS at Fermi level
28.8210
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D5_204_spg36

Decomposition

Tb(PmY3)2 Tb5Pm3 PmY2 YEr5

Computed at

2023-01-19 16:01:40.556187

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: agm005154465).

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 agm005154465
data_agm005154465
_cell_length_a     5.59520
_cell_length_b     10.22352
_cell_length_c     10.57398
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.88119
_cell_volume       581.77236
_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 0.79834 0.59667 0.51123 1.00000
  Tb2 Tb 0.20166 0.40333 0.01123 1.00000
  Pm1 Pm 0.58326 0.16652 0.95437 1.00000
  Pm2 Pm 0.41674 0.83348 0.45437 1.00000
  Y1 Y 0.88674 0.77349 0.82009 1.00000
  Y2 Y 0.10992 0.21983 0.73495 1.00000
  Y3 Y 0.11326 0.22651 0.32009 1.00000
  Y4 Y 0.89008 0.78017 0.23495 1.00000
  Er1 Er 0.39058 0.78116 0.02221 1.00000
  Er2 Er 0.71723 0.43446 0.80968 1.00000
  Er3 Er 0.47883 0.95765 0.73651 1.00000
  Er4 Er 0.29857 0.59715 0.70865 1.00000
  Er5 Er 0.98092 0.96185 0.52629 1.00000
  Er6 Er 0.60942 0.21884 0.52221 1.00000
  Er7 Er 0.28277 0.56554 0.30968 1.00000
  Er8 Er 0.52117 0.04235 0.23651 1.00000
  Er9 Er 0.70143 0.40285 0.20865 1.00000
  Er10 Er 0.01908 0.03815 0.02629 1.00000
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