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TbCe(DyEr2)2

Alexandria ALEX

Alex-ID: agm004868091 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
TbCe(DyEr2)2
Alex-ID
agm004868091
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
247.37
ų
Cell a
4.9951
Å
Cell b
4.9876
Å
Cell c
11.1108
Å
α angle
63.34
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbCe(DyEr2)2
Tb
1.00 · 12.5%
Ce
1.00 · 12.5%
Dy
2.00 · 25.0%
Er
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0494
eV/atom
Formation energy
0.0445
eV/atom
Corrected total energy
-37.6690
eV
Raw total energy
-37.6690
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
12.3069
Total magnetisation
0.8782
μB

Additional Information

Prototype ID

ABC2D4_443_spg123

Decomposition

Tb(DyEr3)2 Tb2DyEr6 TbDy5 Ce

Computed at

2022-07-13 13:06:34.509310

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: agm004868091).

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 agm004868091
data_agm004868091
_cell_length_a     4.99507
_cell_length_b     4.98756
_cell_length_c     11.11078
_cell_angle_alpha  63.33870
_cell_angle_beta   89.99986
_cell_angle_gamma  90.00030
_cell_volume       247.37377
_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 0.50000 0.50000 1.00000 1.00000
  Ce1 Ce 0.00000 0.49999 0.50000 1.00000
  Dy1 Dy 0.00000 0.00000 1.00000 1.00000
  Dy2 Dy 0.50000 0.00000 0.50000 1.00000
  Er1 Er 0.00000 0.75164 0.74847 1.00000
  Er2 Er 1.00000 0.24836 0.25152 1.00000
  Er3 Er 0.50000 0.74816 0.25164 1.00000
  Er4 Er 0.50000 0.25184 0.74836 1.00000
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