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Tb5(PmHo6)2

Alexandria ALEX

Alex-ID: agm005667724 · Space group: P-1 (#2)

Basic Information

Formula
Tb5(PmHo6)2
Alex-ID
agm005667724
Elements
3
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
599.20
ų
Cell a
6.1409
Å
Cell b
10.6385
Å
Cell c
12.7730
Å
α angle
133.81
°
β angle
94.70
°
γ angle
84.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5(PmHo6)2
Tb
5.00 · 26.3%
Pm
2.00 · 10.5%
Ho
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0259
eV/atom
Formation energy
0.0200
eV/atom
Corrected total energy
-87.2246
eV
Raw total energy
-87.2246
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.1204
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_344_spg2

Decomposition

TbPmHo4 Tb2Ho7 Tb2Ho

Computed at

2023-06-26 03:31:02.462438

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: agm005667724).

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 agm005667724
data_agm005667724
_cell_length_a     6.14088
_cell_length_b     10.63854
_cell_length_c     12.77303
_cell_angle_alpha  133.81265
_cell_angle_beta   94.69860
_cell_angle_gamma  84.44946
_cell_volume       599.20096
_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 0.26235 0.47321 0.55259 1.00000
  Tb2 Tb 0.15827 0.68377 0.13179 1.00000
  Tb3 Tb 0.00000 0.00000 0.50000 1.00000
  Tb4 Tb 0.84173 0.31623 0.86821 1.00000
  Tb5 Tb 0.73765 0.52679 0.44741 1.00000
  Pm1 Pm 0.57926 0.84191 0.81547 1.00000
  Pm2 Pm 0.42074 0.15809 0.18453 1.00000
  Ho1 Ho 0.94723 0.10453 0.28982 1.00000
  Ho2 Ho 0.10463 0.78813 0.92081 1.00000
  Ho3 Ho 0.63168 0.73504 0.02601 1.00000
  Ho4 Ho 0.21073 0.58036 0.34234 1.00000
  Ho5 Ho 0.68433 0.63217 0.23681 1.00000
  Ho6 Ho 0.52623 0.94831 0.60497 1.00000
  Ho7 Ho 0.47377 0.05169 0.39503 1.00000
  Ho8 Ho 0.78927 0.41964 0.65766 1.00000
  Ho9 Ho 0.31567 0.36783 0.76319 1.00000
  Ho10 Ho 0.89537 0.21187 0.07919 1.00000
  Ho11 Ho 0.36832 0.26496 0.97399 1.00000
  Ho12 Ho 0.05277 0.89547 0.71018 1.00000
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