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Tb4Ho4Er

Alexandria ALEX

Alex-ID: agm014339463 · Space group: C2/m (#12)

Basic Information

Formula
Tb4Ho4Er
Alex-ID
agm014339463
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
279.94
ų
Cell a
9.3510
Å
Cell b
9.3510
Å
Cell c
8.6579
Å
α angle
89.91
°
β angle
89.91
°
γ angle
21.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Ho4Er
Tb
4.00 · 44.4%
Ho
4.00 · 44.4%
Er
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0257
eV/atom
Formation energy
0.0205
eV/atom
Corrected total energy
-41.2214
eV
Raw total energy
-41.2214
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.4853
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB4C4_289_spg8

Decomposition

Tb2Ho5Er2 Tb2Ho

Computed at

2024-11-09 04:54:49.143309

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: agm014339463).

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 agm014339463
data_agm014339463
_cell_length_a     9.35102
_cell_length_b     9.35102
_cell_length_c     8.65785
_cell_angle_alpha  89.90728
_cell_angle_beta   89.90728
_cell_angle_gamma  21.70147
_cell_volume       279.93669
_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 0.72204 0.72204 0.66674 1.00000
  Tb2 Tb 0.27796 0.27796 0.33326 1.00000
  Tb3 Tb 0.16589 0.16589 0.00049 1.00000
  Tb4 Tb 0.83411 0.83411 0.99951 1.00000
  Ho1 Ho 0.38958 0.38958 0.66582 1.00000
  Ho2 Ho 0.05502 0.05502 0.66684 1.00000
  Ho3 Ho 0.61042 0.61042 0.33418 1.00000
  Ho4 Ho 0.94498 0.94498 0.33316 1.00000
  Er1 Er 0.50000 0.50000 0.00000 1.00000
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