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Tb2Ho2Er3

Alexandria ALEX

Alex-ID: agm009852939 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Tb2Ho2Er3
Alex-ID
agm009852939
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
215.51
ų
Cell a
6.0903
Å
Cell b
6.0903
Å
Cell c
7.8768
Å
α angle
82.52
°
β angle
82.52
°
γ angle
48.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Ho2Er3
Tb
2.00 · 28.6%
Ho
2.00 · 28.6%
Er
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0266
eV/atom
Formation energy
0.0211
eV/atom
Corrected total energy
-31.9627
eV
Raw total energy
-31.9627
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.1792
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_550_spg2

Decomposition

Tb2Ho5Er2 HoEr5 Tb2Ho

Computed at

2024-05-10 17:32:36.810570

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: agm009852939).

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 agm009852939
data_agm009852939
_cell_length_a     6.09027
_cell_length_b     6.09027
_cell_length_c     7.87685
_cell_angle_alpha  82.52135
_cell_angle_beta   82.52135
_cell_angle_gamma  48.18185
_cell_volume       215.51478
_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 0.85713 0.85713 0.42816 1.00000
  Tb2 Tb 0.14287 0.14287 0.57184 1.00000
  Ho1 Ho 0.57133 0.57133 0.28462 1.00000
  Ho2 Ho 0.42867 0.42867 0.71538 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Er2 Er 0.71440 0.71440 0.85813 1.00000
  Er3 Er 0.28560 0.28560 0.14187 1.00000
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