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La5TmSn2

Alexandria ALEX

Alex-ID: agm003473403 · Space group: Cmcm (#63)

Basic Information

Formula
La5TmSn2
Alex-ID
agm003473403
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
531.97
ų
Cell a
4.4581
Å
Cell b
6.5995
Å
Cell c
19.2102
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5TmSn2
La
10.00 · 62.5%
Tm
2.00 · 12.5%
Sn
4.00 · 25.0%

Energy & Stability

Energy above hull
0.1550
eV/atom
Formation energy
-0.3356
eV/atom
Corrected total energy
-79.5991
eV
Raw total energy
-79.5991
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
24.5424
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_488_spg63

Decomposition

LaTm2 La3Sn La4TmSn3

Computed at

2022-02-23 06:27:28.788402

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: agm003473403).

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 agm003473403
data_agm003473403
_cell_length_a     4.45808
_cell_length_b     6.59953
_cell_length_c     19.21015
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.74033
_cell_volume       531.97209
_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
  La1 La 0.96226 0.92453 0.88140 1.00000
  La2 La 0.96226 0.92453 0.61860 1.00000
  La3 La 0.35936 0.71873 0.47455 1.00000
  La4 La 0.35936 0.71873 0.02545 1.00000
  La5 La 0.57349 0.14698 0.25000 1.00000
  La6 La 0.42651 0.85302 0.75000 1.00000
  La7 La 0.64064 0.28127 0.52545 1.00000
  La8 La 0.64064 0.28127 0.97455 1.00000
  La9 La 0.03774 0.07547 0.11860 1.00000
  La10 La 0.03774 0.07547 0.38140 1.00000
  Tm1 Tm 0.70627 0.41254 0.75000 1.00000
  Tm2 Tm 0.29373 0.58746 0.25000 1.00000
  Sn1 Sn 0.75538 0.51076 0.36593 1.00000
  Sn2 Sn 0.75538 0.51076 0.13407 1.00000
  Sn3 Sn 0.24462 0.48924 0.63407 1.00000
  Sn4 Sn 0.24462 0.48924 0.86593 1.00000
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