Navigation

HEAS Data Platform · Materials Science Database

CsTmCd

Alexandria ALEX

Alex-ID: agm002261663 · Space group: P-62m (#189)

Basic Information

Formula
CsTmCd
Alex-ID
agm002261663
Elements
3
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
376.89
ų
Cell a
6.3653
Å
Cell b
8.2686
Å
Cell c
8.2686
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsTmCd
Cs
3.00 · 33.3%
Tm
3.00 · 33.3%
Cd
3.00 · 33.3%

Energy & Stability

Energy above hull
0.8645
eV/atom
Formation energy
0.6595
eV/atom
Corrected total energy
-12.8188
eV
Raw total energy
-12.8188
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0347
eV
DOS at Fermi level
14.7971
Total magnetisation
0.0036
μB

Additional Information

Prototype ID

ABC_250_spg189

Decomposition

TmCd Cs

Computed at

2019-01-05 18:29:33

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: agm002261663).

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 agm002261663
data_agm002261663
_cell_length_a     6.36534
_cell_length_b     8.26858
_cell_length_c     8.26858
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       376.88942
_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
  Cs1 Cs 0.50000 0.66667 0.33333 1.00000
  Cs2 Cs 0.00000 0.00000 0.00000 1.00000
  Cs3 Cs 0.50000 0.33333 0.66667 1.00000
  Tm1 Tm 0.00000 0.52460 1.00000 1.00000
  Tm2 Tm 0.00000 0.47540 0.47540 1.00000
  Tm3 Tm 0.00000 1.00000 0.52460 1.00000
  Cd1 Cd 0.50000 1.00000 0.79033 1.00000
  Cd2 Cd 0.50000 0.79033 1.00000 1.00000
  Cd3 Cd 0.50000 0.20967 0.20967 1.00000
Get direct link