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Tb2Sm4Tm5

Alexandria ALEX

Alex-ID: agm005649376 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Sm4Tm5
Alex-ID
agm005649376
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
351.94
ų
Cell a
5.7057
Å
Cell b
6.3961
Å
Cell c
10.0701
Å
α angle
92.93
°
β angle
106.46
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Sm4Tm5
Tb
2.00 · 18.2%
Sm
4.00 · 36.4%
Tm
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1138
eV/atom
Formation energy
0.1093
eV/atom
Corrected total energy
-49.3135
eV
Raw total energy
-49.3135
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.0008
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_218_spg12

Decomposition

TbSm4Tm Tb(SmTm3)2 Tb2Sm3Tm4

Computed at

2023-06-22 15:03:53.258135

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: agm005649376).

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 agm005649376
data_agm005649376
_cell_length_a     5.70571
_cell_length_b     6.39613
_cell_length_c     10.07006
_cell_angle_alpha  92.93127
_cell_angle_beta   106.45721
_cell_angle_gamma  90.00008
_cell_volume       351.94391
_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 0.40106 0.45066 0.80212 1.00000
  Tb2 Tb 0.59894 0.54934 0.19788 1.00000
  Sm1 Sm 0.30529 0.92648 0.61058 1.00000
  Sm2 Sm 0.97015 0.72807 0.94029 1.00000
  Sm3 Sm 0.69471 0.07352 0.38942 1.00000
  Sm4 Sm 0.02985 0.27193 0.05971 1.00000
  Tm1 Tm 0.78864 0.60158 0.57728 1.00000
  Tm2 Tm 0.21136 0.39842 0.42272 1.00000
  Tm3 Tm 0.86888 0.12791 0.73776 1.00000
  Tm4 Tm 0.50000 0.00000 0.00000 1.00000
  Tm5 Tm 0.13112 0.87209 0.26224 1.00000
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