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TbHo2ErTm4

Alexandria ALEX

Alex-ID: agm024088456 · Space group: P1 (#1)

Basic Information

Formula
TbHo2ErTm4
Alex-ID
agm024088456
Elements
4
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
492.33
ų
Cell a
6.6042
Å
Cell b
7.1574
Å
Cell c
10.9719
Å
α angle
80.60
°
β angle
85.88
°
γ angle
74.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbHo2ErTm4
Tb
2.00 · 12.5%
Ho
4.00 · 25.0%
Er
2.00 · 12.5%
Tm
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0085
eV/atom
Formation energy
0.0001
eV/atom
Corrected total energy
-72.4749
eV
Raw total energy
-72.4749
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
26.3850
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_379_spg1

Decomposition

Tb2Ho7 ErTm5 Tb2Ho ErTm2

Computed at

2025-01-22 02:09:44

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: agm024088456).

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 agm024088456
data_agm024088456
_cell_length_a     6.60421
_cell_length_b     7.15737
_cell_length_c     10.97195
_cell_angle_alpha  80.60452
_cell_angle_beta   85.88137
_cell_angle_gamma  74.28155
_cell_volume       492.33056
_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 0.97968 0.56202 0.02155 1.00000
  Tb2 Tb 0.97940 0.06235 0.02136 1.00000
  Ho1 Ho 0.02003 0.93770 0.47928 1.00000
  Ho2 Ho 0.51956 0.93804 0.97830 1.00000
  Ho3 Ho 0.47949 0.06244 0.52100 1.00000
  Ho4 Ho 0.47981 0.56212 0.52117 1.00000
  Er1 Er 0.51963 0.43814 0.97818 1.00000
  Er2 Er 0.02009 0.43781 0.47916 1.00000
  Tm1 Tm 0.77067 0.18757 0.72906 1.00000
  Tm2 Tm 0.77102 0.68731 0.72921 1.00000
  Tm3 Tm 0.27223 0.18696 0.23019 1.00000
  Tm4 Tm 0.27256 0.68671 0.23033 1.00000
  Tm5 Tm 0.72895 0.31267 0.27090 1.00000
  Tm6 Tm 0.22863 0.31301 0.76963 1.00000
  Tm7 Tm 0.72928 0.81242 0.27097 1.00000
  Tm8 Tm 0.22897 0.81274 0.76971 1.00000
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