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Sm5Tm4

Alexandria ALEX

Alex-ID: agm005536765 · Space group: I4/mmm (#139)

Basic Information

Formula
Sm5Tm4
Alex-ID
agm005536765
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
287.97
ų
Cell a
5.0177
Å
Cell b
7.9822
Å
Cell c
7.9822
Å
α angle
84.29
°
β angle
71.64
°
γ angle
71.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm5Tm4
Sm
5.00 · 55.6%
Tm
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0265
eV/atom
Formation energy
0.0236
eV/atom
Corrected total energy
-41.2911
eV
Raw total energy
-41.2911
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.8405
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_4_spg139

Decomposition

SmTm2 Sm

Computed at

2023-05-28 08:20:44.615898

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: agm005536765).

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 agm005536765
data_agm005536765
_cell_length_a     5.01773
_cell_length_b     7.98216
_cell_length_c     7.98216
_cell_angle_alpha  84.28707
_cell_angle_beta   71.63545
_cell_angle_gamma  71.63545
_cell_volume       287.96955
_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 0.00000 0.99785 0.00215 1.00000
  Sm2 Sm 1.00000 0.33548 0.66452 1.00000
  Sm3 Sm 0.00000 0.66667 0.33333 1.00000
  Sm4 Sm 0.33117 0.33554 0.00221 1.00000
  Sm5 Sm 0.66883 0.99779 0.66446 1.00000
  Tm1 Tm 0.33335 0.66668 0.66667 1.00000
  Tm2 Tm 0.33335 0.00000 0.33335 1.00000
  Tm3 Tm 0.66665 0.66665 1.00000 1.00000
  Tm4 Tm 0.66665 0.33333 0.33332 1.00000
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