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Tb2SmEr5Tm

Alexandria ALEX

Alex-ID: agm005166452 · Space group: I4/mcm (#140)

Basic Information

Formula
Tb2SmEr5Tm
Alex-ID
agm005166452
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
572.07
ų
Cell a
8.8266
Å
Cell b
8.8266
Å
Cell c
9.6370
Å
α angle
117.26
°
β angle
117.26
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2SmEr5Tm
Tb
4.00 · 22.2%
Sm
2.00 · 11.1%
Er
10.00 · 55.6%
Tm
2.00 · 11.1%

Energy & Stability

Energy above hull
0.3019
eV/atom
Formation energy
0.2949
eV/atom
Corrected total energy
-77.2406
eV
Raw total energy
-77.2406
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.6804
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_275_spg140

Decomposition

Er2Tm Tb(SmEr3)2 Tb4SmEr Er5Tm

Computed at

2023-01-19 13:52:06.184280

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: agm005166452).

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 agm005166452
data_agm005166452
_cell_length_a     8.82657
_cell_length_b     8.82657
_cell_length_c     9.63699
_cell_angle_alpha  117.25508
_cell_angle_beta   117.25508
_cell_angle_gamma  90.00000
_cell_volume       572.06942
_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 0.11337 0.38663 0.00000 1.00000
  Tb2 Tb 0.61337 0.11337 0.00000 1.00000
  Tb3 Tb 0.38663 0.88663 1.00000 1.00000
  Tb4 Tb 0.88663 0.61337 0.00000 1.00000
  Sm1 Sm 0.25000 0.25000 0.50000 1.00000
  Sm2 Sm 0.75000 0.75000 0.50000 1.00000
  Er1 Er 0.92728 0.42728 0.26726 1.00000
  Er2 Er 0.66002 0.16002 0.73274 1.00000
  Er3 Er 0.07272 0.57272 0.73274 1.00000
  Er4 Er 0.16002 0.07272 0.73274 1.00000
  Er5 Er 0.57272 0.66002 0.73274 1.00000
  Er6 Er 0.83998 0.92728 0.26726 1.00000
  Er7 Er 0.42728 0.33998 0.26726 1.00000
  Er8 Er 0.33998 0.83998 0.26726 1.00000
  Er9 Er 0.50000 0.50000 0.00000 1.00000
  Er10 Er 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.25000 0.75000 0.50000 1.00000
  Tm2 Tm 0.75000 0.25000 0.50000 1.00000
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