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Tb2Sm4ErSc

Alexandria ALEX

Alex-ID: agm004863191 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Tb2Sm4ErSc
Alex-ID
agm004863191
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
252.87
ų
Cell a
5.0498
Å
Cell b
5.0420
Å
Cell c
11.1397
Å
α angle
63.07
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Sm4ErSc
Tb
2.00 · 25.0%
Sm
4.00 · 50.0%
Er
1.00 · 12.5%
Sc
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0463
eV/atom
Formation energy
0.0293
eV/atom
Corrected total energy
-38.8185
eV
Raw total energy
-38.8185
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0092
eV
DOS at Fermi level
11.2433
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_443_spg123

Decomposition

Tb(SmEr3)2 Tb4SmEr SmErSc6 Sm

Computed at

2023-01-29 06:15:56.211161

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: agm004863191).

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 agm004863191
data_agm004863191
_cell_length_a     5.04980
_cell_length_b     5.04204
_cell_length_c     11.13966
_cell_angle_alpha  63.06783
_cell_angle_beta   89.99959
_cell_angle_gamma  89.99967
_cell_volume       252.86843
_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 1.00000 1.00000
  Tb2 Tb 0.50000 0.00000 0.50000 1.00000
  Sm1 Sm 0.00000 0.75524 0.74541 1.00000
  Sm2 Sm 1.00000 0.24477 0.25459 1.00000
  Sm3 Sm 0.50000 0.74549 0.25412 1.00000
  Sm4 Sm 0.50000 0.25451 0.74588 1.00000
  Er1 Er 0.50000 0.50000 1.00000 1.00000
  Sc1 Sc 0.00000 0.49999 0.50000 1.00000
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