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Tm4Cd2Ag

Alexandria ALEX

Alex-ID: agm005997905 · Space group: R-3m (#166)

Basic Information

Formula
Tm4Cd2Ag
Alex-ID
agm005997905
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
188.89
ų
Cell a
5.1270
Å
Cell b
5.1270
Å
Cell c
8.8099
Å
α angle
73.08
°
β angle
73.08
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm4Cd2Ag
Tm
4.00 · 57.1%
Ag
1.00 · 14.3%
Cd
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1547
eV/atom
Formation energy
-0.1215
eV/atom
Corrected total energy
-23.4348
eV
Raw total energy
-23.4348
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3105
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C4_118_spg166

Decomposition

Tm3Cd2 Tm5CdAg4 Tm2Cd

Computed at

2023-08-28 03:11:17

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: agm005997905).

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 agm005997905
data_agm005997905
_cell_length_a     5.12703
_cell_length_b     5.12703
_cell_length_c     8.80987
_cell_angle_alpha  73.08323
_cell_angle_beta   73.08323
_cell_angle_gamma  60.00000
_cell_volume       188.89478
_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
  Tm1 Tm 0.87373 0.87373 0.37881 1.00000
  Tm2 Tm 0.12627 0.12627 0.62119 1.00000
  Tm3 Tm 0.62279 0.62279 0.13164 1.00000
  Tm4 Tm 0.37721 0.37721 0.86836 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.75009 0.75009 0.74974 1.00000
  Cd2 Cd 0.24991 0.24991 0.25026 1.00000
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