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La4TmSn3

Alexandria ALEX

Alex-ID: agm017490680 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
La4TmSn3
Alex-ID
agm017490680
Elements
3
Sites
16
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
499.04
ų
Cell a
12.5414
Å
Cell b
9.4192
Å
Cell c
9.4181
Å
α angle
83.48
°
β angle
48.26
°
γ angle
48.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4TmSn3
La
8.00 · 50.0%
Tm
2.00 · 12.5%
Sn
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7274
eV/atom
Corrected total energy
-84.0176
eV
Raw total energy
-84.0176
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
17.6755
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_157_spg140

Decomposition

La4TmSn3

Computed at

2025-02-01 18:33:20

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: agm017490680).

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 agm017490680
data_agm017490680
_cell_length_a     12.54145
_cell_length_b     9.41918
_cell_length_c     9.41806
_cell_angle_alpha  83.48427
_cell_angle_beta   48.26169
_cell_angle_gamma  48.25404
_cell_volume       499.03912
_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 0.58905 0.22175 0.77825 1.00000
  La2 La 0.41095 0.77825 0.22175 1.00000
  La3 La 0.27825 0.08907 0.91093 1.00000
  La4 La 0.91093 0.72175 0.27825 1.00000
  La5 La 0.72175 0.91093 0.08907 1.00000
  La6 La 0.08907 0.27825 0.72175 1.00000
  La7 La 0.22175 0.58905 0.41095 1.00000
  La8 La 0.77825 0.41095 0.58905 1.00000
  Tm1 Tm 0.74996 0.25004 0.25004 1.00000
  Tm2 Tm 0.25004 0.74996 0.74996 1.00000
  Sn1 Sn 0.75000 0.75000 0.75000 1.00000
  Sn2 Sn 0.25000 0.25000 0.25000 1.00000
  Sn3 Sn 0.65307 0.65307 0.34693 1.00000
  Sn4 Sn 0.34693 0.34693 0.65307 1.00000
  Sn5 Sn 0.84693 0.15307 0.84693 1.00000
  Sn6 Sn 0.15307 0.84693 0.15307 1.00000
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