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TbSmY2Tm5

Alexandria ALEX

Alex-ID: agm005153845 · Space group: Cmc2_1 (#36)

Basic Information

Formula
TbSmY2Tm5
Alex-ID
agm005153845
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
575.77
ų
Cell a
5.5715
Å
Cell b
10.1771
Å
Cell c
10.5576
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbSmY2Tm5
Tb
2.00 · 11.1%
Sm
2.00 · 11.1%
Y
4.00 · 22.2%
Tm
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1653
eV/atom
Formation energy
0.1584
eV/atom
Corrected total energy
-86.4271
eV
Raw total energy
-86.4271
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0135
eV
DOS at Fermi level
28.5091
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC2D5_204_spg36

Decomposition

TbSm4Y Tb5Y TbTm5 YTm2

Computed at

2023-01-19 15:52:54.240593

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: agm005153845).

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 agm005153845
data_agm005153845
_cell_length_a     5.57148
_cell_length_b     10.17706
_cell_length_c     10.55761
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.88618
_cell_volume       575.76648
_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 0.79797 0.59594 0.51110 1.00000
  Tb2 Tb 0.20203 0.40406 0.01110 1.00000
  Sm1 Sm 0.58325 0.16650 0.95519 1.00000
  Sm2 Sm 0.41675 0.83350 0.45519 1.00000
  Y1 Y 0.88709 0.77417 0.82011 1.00000
  Y2 Y 0.10962 0.21924 0.73504 1.00000
  Y3 Y 0.11291 0.22583 0.32011 1.00000
  Y4 Y 0.89038 0.78076 0.23504 1.00000
  Tm1 Tm 0.39121 0.78242 0.02192 1.00000
  Tm2 Tm 0.71699 0.43398 0.80877 1.00000
  Tm3 Tm 0.47895 0.95790 0.73611 1.00000
  Tm4 Tm 0.29887 0.59773 0.70894 1.00000
  Tm5 Tm 0.98066 0.96131 0.52679 1.00000
  Tm6 Tm 0.60879 0.21758 0.52192 1.00000
  Tm7 Tm 0.28301 0.56602 0.30877 1.00000
  Tm8 Tm 0.52105 0.04210 0.23611 1.00000
  Tm9 Tm 0.70113 0.40227 0.20894 1.00000
  Tm10 Tm 0.01934 0.03869 0.02679 1.00000
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