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Tb2CeHoEr4

Alexandria ALEX

Alex-ID: agm004868095 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Tb2CeHoEr4
Alex-ID
agm004868095
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
247.26
ų
Cell a
4.9913
Å
Cell b
4.9877
Å
Cell c
11.1124
Å
α angle
63.35
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2CeHoEr4
Tb
2.00 · 25.0%
Ce
1.00 · 12.5%
Ho
1.00 · 12.5%
Er
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0489
eV/atom
Formation energy
0.0440
eV/atom
Corrected total energy
-37.6762
eV
Raw total energy
-37.6762
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
12.1975
Total magnetisation
0.8464
μB

Additional Information

Prototype ID

ABC2D4_443_spg123

Decomposition

Tb2HoEr6 Tb2Ho Ce

Computed at

2023-01-21 21:57:35.014843

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: agm004868095).

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 agm004868095
data_agm004868095
_cell_length_a     4.99131
_cell_length_b     4.98766
_cell_length_c     11.11242
_cell_angle_alpha  63.35274
_cell_angle_beta   90.00310
_cell_angle_gamma  90.00092
_cell_volume       247.25924
_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 1.00000 1.00000
  Tb2 Tb 0.50000 0.00000 0.50000 1.00000
  Ce1 Ce 0.00000 0.49999 0.50000 1.00000
  Ho1 Ho 0.50000 0.50000 1.00000 1.00000
  Er1 Er 1.00000 0.75124 0.74871 1.00000
  Er2 Er 0.00000 0.24877 0.25128 1.00000
  Er3 Er 0.50000 0.74867 0.25129 1.00000
  Er4 Er 0.50000 0.25134 0.74871 1.00000
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