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TbHo3Tm4

Alexandria ALEX

Alex-ID: agm017142300 · Space group: C2/m (#12)

Basic Information

Formula
TbHo3Tm4
Alex-ID
agm017142300
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
242.81
ų
Cell a
11.8679
Å
Cell b
11.8679
Å
Cell c
6.0885
Å
α angle
75.12
°
β angle
104.88
°
γ angle
162.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbHo3Tm4
Tb
1.00 · 12.5%
Ho
3.00 · 37.5%
Tm
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0101
eV/atom
Formation energy
0.0025
eV/atom
Corrected total energy
-36.2335
eV
Raw total energy
-36.2335
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0121
eV
DOS at Fermi level
9.9784
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C4_467_spg12

Decomposition

Tb2Ho7 HoTm5 Tb2Ho

Computed at

2025-07-01 12:27:41

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: agm017142300).

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 agm017142300
data_agm017142300
_cell_length_a     11.86794
_cell_length_b     11.86794
_cell_length_c     6.08850
_cell_angle_alpha  75.11652
_cell_angle_beta   104.88348
_cell_angle_gamma  162.95008
_cell_volume       242.81000
_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 0.50000 0.50000 0.50000 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Ho2 Ho 0.37440 0.62560 0.70973 1.00000
  Ho3 Ho 0.62560 0.37440 0.29027 1.00000
  Tm1 Tm 0.12568 0.87432 0.79072 1.00000
  Tm2 Tm 0.87432 0.12568 0.20928 1.00000
  Tm3 Tm 0.25010 0.74990 0.24986 1.00000
  Tm4 Tm 0.74990 0.25010 0.75014 1.00000
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