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Tb2CeSmEr5

Alexandria ALEX

Alex-ID: agm005166552 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
Tb2CeSmEr5
Alex-ID
agm005166552
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
567.23
ų
Cell a
8.6472
Å
Cell b
8.6472
Å
Cell c
9.7433
Å
α angle
116.34
°
β angle
116.34
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2CeSmEr5
Tb
4.00 · 22.2%
Ce
2.00 · 11.1%
Sm
2.00 · 11.1%
Er
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2893
eV/atom
Formation energy
0.2837
eV/atom
Corrected total energy
-80.3660
eV
Raw total energy
-80.3660
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
28.8705
Total magnetisation
2.0303
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

Tb(SmEr3)2 Tb2SmEr6 Tb4SmEr Ce

Computed at

2023-01-21 14:08:15.983245

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: agm005166552).

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 agm005166552
data_agm005166552
_cell_length_a     8.64719
_cell_length_b     8.64719
_cell_length_c     9.74334
_cell_angle_alpha  116.34330
_cell_angle_beta   116.34330
_cell_angle_gamma  90.00000
_cell_volume       567.22684
_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 0.11904 0.38096 0.00000 1.00000
  Tb2 Tb 0.61904 0.11904 1.00000 1.00000
  Tb3 Tb 0.38096 0.88096 0.00000 1.00000
  Tb4 Tb 0.88096 0.61904 0.00000 1.00000
  Ce1 Ce 0.25000 0.75000 0.50000 1.00000
  Ce2 Ce 0.75000 0.25000 0.50000 1.00000
  Sm1 Sm 0.25000 0.25000 0.50000 1.00000
  Sm2 Sm 0.75000 0.75000 0.50000 1.00000
  Er1 Er 0.93638 0.43638 0.27409 1.00000
  Er2 Er 0.66229 0.16229 0.72591 1.00000
  Er3 Er 0.06362 0.56362 0.72591 1.00000
  Er4 Er 0.16229 0.06362 0.72591 1.00000
  Er5 Er 0.56362 0.66229 0.72591 1.00000
  Er6 Er 0.83771 0.93638 0.27409 1.00000
  Er7 Er 0.43638 0.33771 0.27409 1.00000
  Er8 Er 0.33771 0.83771 0.27409 1.00000
  Er9 Er 0.50000 0.50000 0.00000 1.00000
  Er10 Er 0.00000 0.00000 0.00000 1.00000
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