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Sm4YTm6

Alexandria ALEX

Alex-ID: agm003662884 · Space group: I-42m (#121)

Basic Information

Formula
Sm4YTm6
Alex-ID
agm003662884
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
380.34
ų
Cell a
7.6711
Å
Cell b
7.6711
Å
Cell c
8.4379
Å
α angle
117.04
°
β angle
117.04
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4YTm6
Sm
4.00 · 36.4%
Y
1.00 · 9.1%
Tm
6.00 · 54.5%

Energy & Stability

Energy above hull
0.4714
eV/atom
Formation energy
0.4668
eV/atom
Corrected total energy
-47.0514
eV
Raw total energy
-47.0514
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.8701
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB4C6_181_spg121

Decomposition

Sm2Y YTm2 SmTm2

Computed at

2022-04-08 14:07:01.126475

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: agm003662884).

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 agm003662884
data_agm003662884
_cell_length_a     7.67109
_cell_length_b     7.67109
_cell_length_c     8.43785
_cell_angle_alpha  117.03687
_cell_angle_beta   117.03687
_cell_angle_gamma  90.00000
_cell_volume       380.33791
_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
  Sm1 Sm 0.09758 0.75119 0.84877 1.00000
  Sm2 Sm 0.90242 0.90242 0.15123 1.00000
  Sm3 Sm 0.75119 0.09758 0.84877 1.00000
  Sm4 Sm 0.24881 0.24881 0.15123 1.00000
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Tm1 Tm 0.93086 0.43429 0.36515 1.00000
  Tm2 Tm 0.43429 0.93086 0.36515 1.00000
  Tm3 Tm 0.56571 0.56571 0.63485 1.00000
  Tm4 Tm 0.00000 0.50000 0.00000 1.00000
  Tm5 Tm 0.06914 0.06914 0.63485 1.00000
  Tm6 Tm 0.50000 0.00000 0.00000 1.00000
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