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LaTm2Sb3

Alexandria ALEX

Alex-ID: agm005656095 · Space group: Immm (#71)

Basic Information

Formula
LaTm2Sb3
Alex-ID
agm005656095
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
185.50
ų
Cell a
4.4372
Å
Cell b
6.2967
Å
Cell c
7.6756
Å
α angle
114.22
°
β angle
106.80
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTm2Sb3
La
1.00 · 16.7%
Tm
2.00 · 33.3%
Sb
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0204
eV/atom
Formation energy
-1.1167
eV/atom
Corrected total energy
-32.9380
eV
Raw total energy
-32.9380
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2123
eV
DOS at Fermi level
1.0785
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_4_spg71

Decomposition

TmSb LaSb

Computed at

2023-08-24 17:20:24.316720

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: agm005656095).

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 agm005656095
data_agm005656095
_cell_length_a     4.43719
_cell_length_b     6.29674
_cell_length_c     7.67558
_cell_angle_alpha  114.21615
_cell_angle_beta   106.80084
_cell_angle_gamma  90.00000
_cell_volume       185.50096
_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 0.00000 0.50000 0.00000 1.00000
  Tm1 Tm 0.66413 0.16413 0.32826 1.00000
  Tm2 Tm 0.33587 0.83587 0.67174 1.00000
  Sb1 Sb 0.32415 0.32415 0.64831 1.00000
  Sb2 Sb 0.00000 0.00000 0.00000 1.00000
  Sb3 Sb 0.67585 0.67585 0.35169 1.00000
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