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Tb2Ho3Er

Alexandria ALEX

Alex-ID: agm021480418 · Space group: Cmcm (#63)

Basic Information

Formula
Tb2Ho3Er
Alex-ID
agm021480418
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
370.54
ų
Cell a
9.3414
Å
Cell b
9.3414
Å
Cell c
11.4159
Å
α angle
90.00
°
β angle
90.00
°
γ angle
158.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Ho3Er
Tb
4.00 · 33.3%
Ho
6.00 · 50.0%
Er
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0062
eV/atom
Formation energy
0.0012
eV/atom
Corrected total energy
-55.1119
eV
Raw total energy
-55.1119
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
12.1689
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3_6343_spg63

Decomposition

Tb2Ho5Er2 Tb2Ho

Computed at

2025-01-22 01:59:38

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: agm021480418).

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 agm021480418
data_agm021480418
_cell_length_a     9.34143
_cell_length_b     9.34143
_cell_length_c     11.41590
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  158.16354
_cell_volume       370.53713
_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 0.55477 0.44523 0.25000 1.00000
  Tb2 Tb 0.44523 0.55477 0.75000 1.00000
  Tb3 Tb 0.22193 0.77807 0.25000 1.00000
  Tb4 Tb 0.77807 0.22193 0.75000 1.00000
  Ho1 Ho 0.33353 0.66647 0.00060 1.00000
  Ho2 Ho 0.66647 0.33353 0.99940 1.00000
  Ho3 Ho 0.66647 0.33353 0.50060 1.00000
  Ho4 Ho 0.33353 0.66647 0.49940 1.00000
  Ho5 Ho 0.88858 0.11142 0.25000 1.00000
  Ho6 Ho 0.11142 0.88858 0.75000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Er2 Er 0.00000 0.00000 0.50000 1.00000
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