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Tb2HoPa2Co5

Alexandria ALEX

Alex-ID: agm005144465 · Space group: P4/mbm (#127)

Basic Information

Formula
Tb2HoPa2Co5
Alex-ID
agm005144465
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
381.47
ų
Cell a
3.4573
Å
Cell b
10.5042
Å
Cell c
10.5042
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2HoPa2Co5
Tb
4.00 · 20.0%
Ho
2.00 · 10.0%
Pa
4.00 · 20.0%
Co
10.00 · 50.0%

Energy & Stability

Energy above hull
0.2033
eV/atom
Formation energy
-0.1324
eV/atom
Corrected total energy
-139.5676
eV
Raw total energy
-139.5676
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.8757
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

HoCo2 TbPaCo2 HoPaCo2 Tb2PaCo2

Computed at

2022-07-14 17:53:27.451678

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: agm005144465).

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 agm005144465
data_agm005144465
_cell_length_a     3.45730
_cell_length_b     10.50420
_cell_length_c     10.50420
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       381.47246
_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 0.67155 0.17155 1.00000
  Tb2 Tb 0.00000 0.32845 0.82845 1.00000
  Tb3 Tb 0.00000 0.17155 0.32845 1.00000
  Tb4 Tb 0.00000 0.82845 0.67155 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Ho2 Ho 0.00000 0.50000 0.50000 1.00000
  Pa1 Pa 0.00000 0.13541 0.63541 1.00000
  Pa2 Pa 0.00000 0.86459 0.36459 1.00000
  Pa3 Pa 0.00000 0.63541 0.86459 1.00000
  Pa4 Pa 0.00000 0.36459 0.13541 1.00000
  Co1 Co 0.50000 0.22328 0.04019 1.00000
  Co2 Co 0.50000 0.77672 0.95981 1.00000
  Co3 Co 0.50000 0.04019 0.77672 1.00000
  Co4 Co 0.50000 0.72328 0.45981 1.00000
  Co5 Co 0.50000 0.95981 0.22328 1.00000
  Co6 Co 0.50000 0.27672 0.54019 1.00000
  Co7 Co 0.50000 0.54019 0.72328 1.00000
  Co8 Co 0.50000 0.45981 0.27672 1.00000
  Co9 Co 0.50000 0.50000 0.00000 1.00000
  Co10 Co 0.50000 0.00000 0.50000 1.00000
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