Navigation

HEAS Data Platform · Materials Science Database

SmY7Tm4

Alexandria ALEX

Alex-ID: agm064338481 · Space group: P2/m (#10)

Basic Information

Formula
SmY7Tm4
Alex-ID
agm064338481
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
379.82
ų
Cell a
6.1904
Å
Cell b
7.1597
Å
Cell c
8.8148
Å
α angle
90.00
°
β angle
103.54
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmY7Tm4
Sm
1.00 · 8.3%
Y
7.00 · 58.3%
Tm
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0082
eV/atom
Formation energy
0.0010
eV/atom
Corrected total energy
-67.8394
eV
Raw total energy
-67.8394
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0144
eV
DOS at Fermi level
18.1691
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB4C7_1034_spg65

Decomposition

Y5Tm SmY2 YTm2

Computed at

2025-01-19 12:54:27

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: agm064338481).

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 agm064338481
data_agm064338481
_cell_length_a     6.19042
_cell_length_b     7.15969
_cell_length_c     8.81478
_cell_angle_alpha  90.00000
_cell_angle_beta   103.54290
_cell_angle_gamma  90.00000
_cell_volume       379.82115
_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 0.50000 0.00000 0.00000 1.00000
  Y1 Y 0.00000 0.24988 0.00000 1.00000
  Y2 Y 0.00000 0.75012 0.00000 1.00000
  Y3 Y 0.72162 0.00000 0.66354 1.00000
  Y4 Y 0.27838 0.00000 0.33646 1.00000
  Y5 Y 0.27748 0.50000 0.33740 1.00000
  Y6 Y 0.50000 0.50000 0.00000 1.00000
  Y7 Y 0.72252 0.50000 0.66260 1.00000
  Tm1 Tm 0.77920 0.25023 0.33439 1.00000
  Tm2 Tm 0.22080 0.74977 0.66561 1.00000
  Tm3 Tm 0.22080 0.25023 0.66561 1.00000
  Tm4 Tm 0.77920 0.74977 0.33439 1.00000
Get direct link