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TbY3HoEr

Alexandria ALEX

Alex-ID: agm024179447 · Space group: Cmcm (#63)

Basic Information

Formula
TbY3HoEr
Alex-ID
agm024179447
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
378.65
ų
Cell a
9.4148
Å
Cell b
9.4148
Å
Cell c
11.4834
Å
α angle
90.00
°
β angle
90.00
°
γ angle
158.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbY3HoEr
Tb
2.00 · 16.7%
Y
6.00 · 50.0%
Ho
2.00 · 16.7%
Er
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0061
eV/atom
Formation energy
0.0001
eV/atom
Corrected total energy
-66.3241
eV
Raw total energy
-66.3241
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
13.9057
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_985_spg11

Decomposition

Y5Er Tb5YHo12 Tb2Ho HoEr5

Computed at

2025-01-19 12:35:48

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: agm024179447).

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 agm024179447
data_agm024179447
_cell_length_a     9.41482
_cell_length_b     9.41482
_cell_length_c     11.48338
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  158.16080
_cell_volume       378.65184
_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 0.00000 0.00000 0.00000 1.00000
  Tb2 Tb 0.00000 0.00000 0.50000 1.00000
  Y1 Y 0.33324 0.66676 0.99866 1.00000
  Y2 Y 0.66676 0.33324 0.00134 1.00000
  Y3 Y 0.66676 0.33324 0.49866 1.00000
  Y4 Y 0.33324 0.66676 0.50134 1.00000
  Y5 Y 0.88800 0.11200 0.25000 1.00000
  Y6 Y 0.11200 0.88800 0.75000 1.00000
  Ho1 Ho 0.55542 0.44458 0.25000 1.00000
  Ho2 Ho 0.44458 0.55542 0.75000 1.00000
  Er1 Er 0.22182 0.77818 0.25000 1.00000
  Er2 Er 0.77818 0.22182 0.75000 1.00000
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