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LaTm2Tl

Alexandria ALEX

Alex-ID: agm005677688 · Space group: Cmcm (#63)

Basic Information

Formula
LaTm2Tl
Alex-ID
agm005677688
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
253.66
ų
Cell a
4.8805
Å
Cell b
4.7878
Å
Cell c
11.1169
Å
α angle
102.45
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTm2Tl
La
2.00 · 25.0%
Tm
4.00 · 50.0%
Tl
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0390
eV/atom
Formation energy
-0.1837
eV/atom
Corrected total energy
-33.9432
eV
Raw total energy
-33.9432
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
9.8578
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2_537_spg63

Decomposition

La2Tm3Tl4 La5Tl3 Tm

Computed at

2023-07-12 04:59:11.100414

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: agm005677688).

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 agm005677688
data_agm005677688
_cell_length_a     4.88054
_cell_length_b     4.78779
_cell_length_c     11.11689
_cell_angle_alpha  102.44987
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       253.66005
_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 0.25000 0.30984 0.61805 1.00000
  La2 La 0.75000 0.69016 0.38195 1.00000
  Tm1 Tm 0.75000 0.44536 0.89003 1.00000
  Tm2 Tm 0.25000 0.55464 0.10997 1.00000
  Tm3 Tm 0.25000 0.93862 0.87676 1.00000
  Tm4 Tm 0.75000 0.06138 0.12324 1.00000
  Tl1 Tl 0.75000 0.84216 0.68273 1.00000
  Tl2 Tl 0.25000 0.15784 0.31727 1.00000
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