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TbCe2DyIn4

Alexandria ALEX

Alex-ID: agm017998970 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
TbCe2DyIn4
Alex-ID
agm017998970
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
219.00
ų
Cell a
4.9722
Å
Cell b
4.9722
Å
Cell c
8.8581
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbCe2DyIn4
Tb
1.00 · 12.5%
Ce
2.00 · 25.0%
Dy
1.00 · 12.5%
In
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0170
eV/atom
Formation energy
-0.3858
eV/atom
Corrected total energy
-35.2686
eV
Raw total energy
-35.2686
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
16.2997
Total magnetisation
2.0574
μB

Additional Information

Prototype ID

ABC2D4_62_spg10

Decomposition

Ce3DyIn4 TbDyIn2 Tb5DyIn6

Computed at

2025-07-01 01:49:26

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: agm017998970).

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 agm017998970
data_agm017998970
_cell_length_a     4.97218
_cell_length_b     4.97218
_cell_length_c     8.85813
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       218.99613
_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
  Ce1 Ce 0.50000 0.50000 0.00000 1.00000
  Ce2 Ce 0.00000 0.00000 0.50000 1.00000
  Dy1 Dy 0.50000 0.50000 0.50000 1.00000
  In1 In 0.50000 0.00000 0.74956 1.00000
  In2 In 0.50000 0.00000 0.25044 1.00000
  In3 In 0.00000 0.50000 0.25044 1.00000
  In4 In 0.00000 0.50000 0.74956 1.00000
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