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Sm4TmAg5

Alexandria ALEX

Alex-ID: agm062170255 · Space group: R-3m (#166)

Basic Information

Formula
Sm4TmAg5
Alex-ID
agm062170255
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
251.26
ų
Cell a
5.2161
Å
Cell b
5.2200
Å
Cell c
11.0795
Å
α angle
89.99
°
β angle
103.67
°
γ angle
120.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4TmAg5
Sm
4.00 · 40.0%
Tm
1.00 · 10.0%
Ag
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0068
eV/atom
Formation energy
-0.2847
eV/atom
Corrected total energy
-40.4685
eV
Raw total energy
-40.4685
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
7.1189
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_122_spg8

Decomposition

SmTm2Ag3 SmAg

Computed at

2024-11-10 22:30:20.337896

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: agm062170255).

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 agm062170255
data_agm062170255
_cell_length_a     5.21614
_cell_length_b     5.22003
_cell_length_c     11.07946
_cell_angle_alpha  89.99352
_cell_angle_beta   103.67250
_cell_angle_gamma  120.02987
_cell_volume       251.26274
_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 0.39780 0.89491 0.39199 1.00000
  Sm2 Sm 0.79579 0.09359 0.98907 1.00000
  Sm3 Sm 0.20038 0.29629 0.59584 1.00000
  Sm4 Sm 0.59844 0.49496 0.19288 1.00000
  Tm1 Tm 0.99810 0.69496 0.79243 1.00000
  Ag1 Ag 0.80261 0.59748 0.49922 1.00000
  Ag2 Ag 0.19330 0.79228 0.08560 1.00000
  Ag3 Ag 0.59981 0.99593 0.69471 1.00000
  Ag4 Ag 0.99835 0.19499 0.29257 1.00000
  Ag5 Ag 0.39635 0.39395 0.89014 1.00000
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