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Y2(TmSb)5

Alexandria ALEX

Alex-ID: agm003373579 · Space group: C2/m (#12)

Basic Information

Formula
Y2(TmSb)5
Alex-ID
agm003373579
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
355.89
ų
Cell a
4.3040
Å
Cell b
7.3284
Å
Cell c
12.4656
Å
α angle
107.90
°
β angle
90.00
°
γ angle
107.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2(TmSb)5
Y
2.00 · 16.7%
Tm
5.00 · 41.7%
Sb
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1652
eV/atom
Formation energy
-0.7978
eV/atom
Corrected total energy
-65.4690
eV
Raw total energy
-65.4690
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0099
eV
DOS at Fermi level
8.0060
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B5C5_0_spg12

Decomposition

Y3TmSb4 Y3Tm2Sb3 Tm5Sb3

Computed at

2022-02-08 21:59:51.766185

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: agm003373579).

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 agm003373579
data_agm003373579
_cell_length_a     4.30397
_cell_length_b     7.32844
_cell_length_c     12.46558
_cell_angle_alpha  107.90082
_cell_angle_beta   90.00000
_cell_angle_gamma  107.07652
_cell_volume       355.88760
_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
  Y1 Y 0.04184 0.08367 0.78227 1.00000
  Y2 Y 0.95816 0.91633 0.21773 1.00000
  Tm1 Tm 0.50000 0.00000 0.50000 1.00000
  Tm2 Tm 0.65963 0.31926 0.03577 1.00000
  Tm3 Tm 0.71888 0.43776 0.34054 1.00000
  Tm4 Tm 0.28112 0.56224 0.65946 1.00000
  Tm5 Tm 0.34037 0.68074 0.96423 1.00000
  Sb1 Sb 0.12175 0.24349 0.43782 1.00000
  Sb2 Sb 0.69983 0.39966 0.79443 1.00000
  Sb3 Sb 0.30017 0.60034 0.20557 1.00000
  Sb4 Sb 0.87825 0.75651 0.56218 1.00000
  Sb5 Sb 0.00000 0.00000 0.00000 1.00000
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