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TbHo4Er

Alexandria ALEX

Alex-ID: agm023830993 · Space group: Cmcm (#63)

Basic Information

Formula
TbHo4Er
Alex-ID
agm023830993
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
368.54
ų
Cell a
9.3247
Å
Cell b
9.3247
Å
Cell c
11.3934
Å
α angle
90.00
°
β angle
90.00
°
γ angle
158.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbHo4Er
Tb
2.00 · 16.7%
Ho
8.00 · 66.7%
Er
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0045
eV/atom
Formation energy
0.0003
eV/atom
Corrected total energy
-55.0151
eV
Raw total energy
-55.0151
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
12.4247
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_671_spg4

Decomposition

Tb2Ho7 Tb2Ho5Er2 Ho7Er2

Computed at

2025-02-06 17:52:56

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: agm023830993).

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 agm023830993
data_agm023830993
_cell_length_a     9.32471
_cell_length_b     9.32471
_cell_length_c     11.39343
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  158.16024
_cell_volume       368.53830
_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 0.22147 0.77853 0.25000 1.00000
  Tb2 Tb 0.77853 0.22147 0.75000 1.00000
  Ho1 Ho 0.55459 0.44541 0.25000 1.00000
  Ho2 Ho 0.44541 0.55459 0.75000 1.00000
  Ho3 Ho 0.33368 0.66632 0.00032 1.00000
  Ho4 Ho 0.66632 0.33368 0.99968 1.00000
  Ho5 Ho 0.66632 0.33368 0.50032 1.00000
  Ho6 Ho 0.33368 0.66632 0.49968 1.00000
  Ho7 Ho 0.88885 0.11115 0.25000 1.00000
  Ho8 Ho 0.11115 0.88885 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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