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Tb4Sm2Ho5

Alexandria ALEX

Alex-ID: agm005650032 · Space group: C2/m (#12)

Basic Information

Formula
Tb4Sm2Ho5
Alex-ID
agm005650032
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
352.30
ų
Cell a
3.5262
Å
Cell b
8.7813
Å
Cell c
11.6627
Å
α angle
95.12
°
β angle
90.02
°
γ angle
101.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Sm2Ho5
Tb
4.00 · 36.4%
Sm
2.00 · 18.2%
Ho
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0542
eV/atom
Formation energy
0.0492
eV/atom
Corrected total energy
-50.3275
eV
Raw total energy
-50.3275
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.5670
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

A2B4C5_772_spg12

Decomposition

Tb2Ho TbSm4Ho Tb(SmHo3)2

Computed at

2023-06-24 08:34:49.783982

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: agm005650032).

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 agm005650032
data_agm005650032
_cell_length_a     3.52623
_cell_length_b     8.78131
_cell_length_c     11.66272
_cell_angle_alpha  95.11533
_cell_angle_beta   90.02323
_cell_angle_gamma  101.58756
_cell_volume       352.30333
_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 0.73212 0.46324 0.35481 1.00000
  Tb2 Tb 0.17820 0.35559 0.07299 1.00000
  Tb3 Tb 0.26788 0.53676 0.64519 1.00000
  Tb4 Tb 0.82180 0.64441 0.92701 1.00000
  Sm1 Sm 0.63566 0.27214 0.81304 1.00000
  Sm2 Sm 0.36434 0.72786 0.18696 1.00000
  Ho1 Ho 0.03887 0.07788 0.28250 1.00000
  Ho2 Ho 0.96113 0.92212 0.71750 1.00000
  Ho3 Ho 0.40885 0.81653 0.45783 1.00000
  Ho4 Ho 0.50000 0.00000 0.00000 1.00000
  Ho5 Ho 0.59115 0.18347 0.54217 1.00000
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