Navigation

HEAS Data Platform · Materials Science Database

La2TmCd6

Alexandria ALEX

Alex-ID: agm005605448 · Space group: P6/mmm (#191)

Basic Information

Formula
La2TmCd6
Alex-ID
agm005605448
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
233.40
ų
Cell a
3.4590
Å
Cell b
8.8269
Å
Cell c
8.8269
Å
α angle
60.00
°
β angle
89.98
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2TmCd6
La
2.00 · 22.2%
Tm
1.00 · 11.1%
Cd
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0118
eV/atom
Formation energy
-0.3299
eV/atom
Corrected total energy
-22.8369
eV
Raw total energy
-22.8369
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
7.4394
Total magnetisation
0.3555
μB

Additional Information

Prototype ID

AB2C6_735_spg191

Decomposition

TmCd2 LaCd2

Computed at

2023-07-06 16:01:52.524960

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: agm005605448).

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 agm005605448
data_agm005605448
_cell_length_a     3.45900
_cell_length_b     8.82694
_cell_length_c     8.82694
_cell_angle_alpha  59.99920
_cell_angle_beta   89.97757
_cell_angle_gamma  89.97757
_cell_volume       233.39847
_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 0.00001 0.33330 0.33330 1.00000
  La2 La 0.99999 0.66670 0.66670 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.49931 0.67284 0.00003 1.00000
  Cd2 Cd 0.50069 0.99997 0.32716 1.00000
  Cd3 Cd 0.50069 0.32716 0.99997 1.00000
  Cd4 Cd 0.50000 0.67279 0.32721 1.00000
  Cd5 Cd 0.49931 0.00003 0.67284 1.00000
  Cd6 Cd 0.50000 0.32721 0.67279 1.00000
Get direct link