Navigation

HEAS Data Platform · Materials Science Database

SmTm11

Alexandria ALEX

Alex-ID: agm059393003 · Space group: P2/m (#10)

Basic Information

Formula
SmTm11
Alex-ID
agm059393003
Elements
2
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
363.65
ų
Cell a
6.0998
Å
Cell b
7.0591
Å
Cell c
8.6885
Å
α angle
90.00
°
β angle
103.59
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmTm11
Sm
1.00 · 8.3%
Tm
11.00 · 91.7%

Energy & Stability

Energy above hull
0.0047
eV/atom
Formation energy
0.0010
eV/atom
Corrected total energy
-53.8979
eV
Raw total energy
-53.8979
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0101
eV
DOS at Fermi level
17.3154
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB11_92_spg1

Decomposition

SmTm15 Sm2Tm7

Computed at

2025-01-19 08:10:21

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: agm059393003).

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 agm059393003
data_agm059393003
_cell_length_a     6.09980
_cell_length_b     7.05912
_cell_length_c     8.68847
_cell_angle_alpha  90.00000
_cell_angle_beta   103.58573
_cell_angle_gamma  90.00000
_cell_volume       363.65062
_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
  Tm1 Tm 0.77871 0.25104 0.33545 1.00000
  Tm2 Tm 0.22129 0.74896 0.66455 1.00000
  Tm3 Tm 0.72121 0.50000 0.66512 1.00000
  Tm4 Tm 0.27879 0.50000 0.33488 1.00000
  Tm5 Tm 0.00000 0.25066 0.00000 1.00000
  Tm6 Tm 0.00000 0.74934 0.00000 1.00000
  Tm7 Tm 0.22129 0.25104 0.66455 1.00000
  Tm8 Tm 0.77871 0.74896 0.33545 1.00000
  Tm9 Tm 0.72237 0.00000 0.66526 1.00000
  Tm10 Tm 0.50000 0.50000 0.00000 1.00000
  Tm11 Tm 0.27763 0.00000 0.33474 1.00000
Get direct link