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Tb5(ErIn2)2

Alexandria ALEX

Alex-ID: agm005678529 · Space group: P2/m (#10)

Basic Information

Formula
Tb5(ErIn2)2
Alex-ID
agm005678529
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
307.82
ų
Cell a
3.4114
Å
Cell b
8.6138
Å
Cell c
10.5311
Å
α angle
84.10
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5(ErIn2)2
Tb
5.00 · 45.5%
Er
2.00 · 18.2%
In
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1280
eV/atom
Formation energy
-0.2403
eV/atom
Corrected total energy
-46.0097
eV
Raw total energy
-46.0097
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.5525
Total magnetisation
0.0513
μB

Additional Information

Prototype ID

A2B4C5_140_spg10

Decomposition

Tb5In4 Er3In2 Tb2In

Computed at

2023-06-21 16:26:02.684484

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: agm005678529).

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 agm005678529
data_agm005678529
_cell_length_a     3.41142
_cell_length_b     8.61375
_cell_length_c     10.53113
_cell_angle_alpha  84.10186
_cell_angle_beta   90.00001
_cell_angle_gamma  90.00001
_cell_volume       307.82010
_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 0.46412 0.33289 1.00000
  Tb2 Tb 0.00000 0.83831 0.14319 1.00000
  Tb3 Tb 0.00000 0.50000 0.00000 1.00000
  Tb4 Tb 1.00000 0.16169 0.85681 1.00000
  Tb5 Tb 1.00000 0.53588 0.66711 1.00000
  Er1 Er 1.00000 0.91626 0.63912 1.00000
  Er2 Er 0.00000 0.08374 0.36088 1.00000
  In1 In 0.50000 0.24492 0.57560 1.00000
  In2 In 0.50000 0.80047 0.88068 1.00000
  In3 In 0.50000 0.75508 0.42440 1.00000
  In4 In 0.50000 0.19953 0.11932 1.00000
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