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LaSmTm4

Alexandria ALEX

Alex-ID: agm005750002 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
LaSmTm4
Alex-ID
agm005750002
Elements
3
Sites
6
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
196.13
ų
Cell a
3.3862
Å
Cell b
5.8458
Å
Cell c
9.9079
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaSmTm4
La
1.00 · 16.7%
Sm
1.00 · 16.7%
Tm
4.00 · 66.7%

Energy & Stability

Energy above hull
0.2122
eV/atom
Formation energy
0.2065
eV/atom
Corrected total energy
-26.2983
eV
Raw total energy
-26.2983
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
13.2476
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1118_spg47

Decomposition

La3Sm5 Sm2Tm7 LaTm2

Computed at

2023-07-28 21:41:25.889300

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: agm005750002).

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 agm005750002
data_agm005750002
_cell_length_a     3.38625
_cell_length_b     5.84583
_cell_length_c     9.90786
_cell_angle_alpha  90.00012
_cell_angle_beta   89.99569
_cell_angle_gamma  90.01173
_cell_volume       196.13045
_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 0.99729 0.00130 0.50186 1.00000
  Sm1 Sm 0.49729 0.50130 0.00186 1.00000
  Tm1 Tm 0.99731 0.50130 0.69281 1.00000
  Tm2 Tm 0.99726 0.50130 0.31091 1.00000
  Tm3 Tm 0.49731 0.00130 0.18444 1.00000
  Tm4 Tm 0.49727 0.00130 0.81928 1.00000
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