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Tb4Pm2Pr2Er

Alexandria ALEX

Alex-ID: agm004562166 · Space group: C2/m (#12)

Basic Information

Formula
Tb4Pm2Pr2Er
Alex-ID
agm004562166
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
300.15
ų
Cell a
3.6409
Å
Cell b
9.6211
Å
Cell c
9.6840
Å
α angle
115.20
°
β angle
90.00
°
γ angle
100.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Pm2Pr2Er
Tb
4.00 · 44.4%
Pm
2.00 · 22.2%
Pr
2.00 · 22.2%
Er
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0140
eV/atom
Formation energy
0.0079
eV/atom
Corrected total energy
-42.0905
eV
Raw total energy
-42.0905
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.9754
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C2D4_214_spg12

Decomposition

Tb4PmPr3 Tb4Pm3Pr Pm2Er7 Tb2PrEr6

Computed at

2022-06-19 19:55:17.798256

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: agm004562166).

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 agm004562166
data_agm004562166
_cell_length_a     3.64086
_cell_length_b     9.62109
_cell_length_c     9.68405
_cell_angle_alpha  115.20017
_cell_angle_beta   90.00000
_cell_angle_gamma  100.90682
_cell_volume       300.15132
_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 0.81526 0.63052 0.66486 1.00000
  Tb2 Tb 0.18474 0.36948 0.33514 1.00000
  Tb3 Tb 0.51898 0.03796 0.33129 1.00000
  Tb4 Tb 0.48102 0.96204 0.66871 1.00000
  Pm1 Pm 0.85296 0.70592 0.33724 1.00000
  Pm2 Pm 0.14704 0.29408 0.66276 1.00000
  Pr1 Pr 0.33525 0.67051 0.99966 1.00000
  Pr2 Pr 0.66475 0.32949 0.00034 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
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