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Tb2YErIn4

Alexandria ALEX

Alex-ID: agm042520007 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Tb2YErIn4
Alex-ID
agm042520007
Elements
4
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
426.31
ų
Cell a
7.5285
Å
Cell b
7.5285
Å
Cell c
7.5216
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2YErIn4
Tb
4.00 · 25.0%
Y
2.00 · 12.5%
Er
2.00 · 12.5%
In
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0013
eV/atom
Formation energy
-0.4577
eV/atom
Corrected total energy
-70.0617
eV
Raw total energy
-70.0617
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
9.7830
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_471_spg47

Decomposition

TbErIn2 TbY5In6 Tb3ErIn4

Computed at

2024-11-01 11:24:08.243936

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: agm042520007).

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 agm042520007
data_agm042520007
_cell_length_a     7.52849
_cell_length_b     7.52849
_cell_length_c     7.52157
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       426.30937
_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 0.50000 0.00000 1.00000
  Tb2 Tb 0.50000 0.00000 0.00000 1.00000
  Tb3 Tb 0.00000 0.00000 0.00000 1.00000
  Tb4 Tb 0.00000 0.00000 0.50000 1.00000
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Y2 Y 0.50000 0.50000 0.00000 1.00000
  Er1 Er 0.50000 0.00000 0.50000 1.00000
  Er2 Er 0.00000 0.50000 0.50000 1.00000
  In1 In 0.74949 0.74949 0.25214 1.00000
  In2 In 0.74949 0.74949 0.74786 1.00000
  In3 In 0.25051 0.25051 0.25214 1.00000
  In4 In 0.25051 0.25051 0.74786 1.00000
  In5 In 0.25051 0.74949 0.25214 1.00000
  In6 In 0.74949 0.25051 0.25214 1.00000
  In7 In 0.25051 0.74949 0.74786 1.00000
  In8 In 0.74949 0.25051 0.74786 1.00000
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