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TbPr4(HoTm)2

Alexandria ALEX

Alex-ID: agm004562151 · Space group: C2/m (#12)

Basic Information

Formula
TbPr4(HoTm)2
Alex-ID
agm004562151
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
298.15
ų
Cell a
5.0925
Å
Cell b
8.0727
Å
Cell c
8.0512
Å
α angle
107.37
°
β angle
90.00
°
γ angle
108.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPr4(HoTm)2
Tb
1.00 · 11.1%
Pr
4.00 · 44.4%
Ho
2.00 · 22.2%
Tm
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0311
eV/atom
Formation energy
0.0269
eV/atom
Corrected total energy
-41.6261
eV
Raw total energy
-41.6261
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.6068
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C2D4_212_spg12

Decomposition

Tb5Pr3 HoTm5 TbPrHo4 Pr

Computed at

2022-06-19 20:03:15.484049

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: agm004562151).

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 agm004562151
data_agm004562151
_cell_length_a     5.09246
_cell_length_b     8.07267
_cell_length_c     8.05117
_cell_angle_alpha  107.36592
_cell_angle_beta   90.00000
_cell_angle_gamma  108.38580
_cell_volume       298.14604
_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 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.77691 0.55382 0.66904 1.00000
  Pr2 Pr 0.22309 0.44618 0.33096 1.00000
  Pr3 Pr 0.55340 0.10680 0.32967 1.00000
  Pr4 Pr 0.44660 0.89320 0.67033 1.00000
  Ho1 Ho 0.88844 0.77688 0.32977 1.00000
  Ho2 Ho 0.11156 0.22312 0.67023 1.00000
  Tm1 Tm 0.33201 0.66402 0.00041 1.00000
  Tm2 Tm 0.66799 0.33598 0.99959 1.00000
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