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Sm2Tm4Al

Alexandria ALEX

Alex-ID: agm017236709 · Space group: I4/mmm (#139)

Basic Information

Formula
Sm2Tm4Al
Alex-ID
agm017236709
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
203.16
ų
Cell a
16.6881
Å
Cell b
16.6881
Å
Cell c
16.6881
Å
α angle
167.93
°
β angle
167.93
°
γ angle
17.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Tm4Al
Sm
2.00 · 28.6%
Tm
4.00 · 57.1%
Al
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0280
eV/atom
Formation energy
-0.1016
eV/atom
Corrected total energy
-31.7899
eV
Raw total energy
-31.7899
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.3516
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1994_spg12

Decomposition

SmTm2 Tm2Al Sm

Computed at

2025-06-08 19:55:23

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: agm017236709).

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 agm017236709
data_agm017236709
_cell_length_a     16.68812
_cell_length_b     16.68812
_cell_length_c     16.68812
_cell_angle_alpha  167.93140
_cell_angle_beta   167.93140
_cell_angle_gamma  17.09943
_cell_volume       203.15666
_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 0.36494 0.36494 0.00000 1.00000
  Sm2 Sm 0.63506 0.63506 0.00000 1.00000
  Tm1 Tm 0.21290 0.21290 0.00000 1.00000
  Tm2 Tm 0.78710 0.78710 0.00000 1.00000
  Tm3 Tm 0.05717 0.05717 0.00000 1.00000
  Tm4 Tm 0.94283 0.94283 1.00000 1.00000
  Al1 Al 0.50000 0.50000 0.00000 1.00000
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