Navigation

HEAS Data Platform · Materials Science Database

TmCd5Ag6

Alexandria ALEX

Alex-ID: agm003676087 · Space group: Cmmm (#65)

Basic Information

Formula
TmCd5Ag6
Alex-ID
agm003676087
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
239.40
ų
Cell a
8.5644
Å
Cell b
4.7689
Å
Cell c
7.4865
Å
α angle
70.63
°
β angle
79.20
°
γ angle
56.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmCd5Ag6
Tm
1.00 · 8.3%
Cd
5.00 · 41.7%
Ag
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0278
eV/atom
Formation energy
-0.0981
eV/atom
Corrected total energy
-27.3741
eV
Raw total energy
-27.3741
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6241
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

CdAg TmCdAg2

Computed at

2022-04-28 03:44:39.749820

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: agm003676087).

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 agm003676087
data_agm003676087
_cell_length_a     8.56435
_cell_length_b     4.76891
_cell_length_c     7.48652
_cell_angle_alpha  70.63393
_cell_angle_beta   79.19647
_cell_angle_gamma  56.08749
_cell_volume       239.39619
_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 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.49951 0.17118 0.67395 1.00000
  Cd2 Cd 0.00023 0.32621 0.33200 1.00000
  Cd3 Cd 0.50000 0.50000 0.00000 1.00000
  Cd4 Cd 0.99977 0.67379 0.66800 1.00000
  Cd5 Cd 0.50049 0.82882 0.32605 1.00000
  Ag1 Ag 0.74429 0.07761 0.33994 1.00000
  Ag2 Ag 0.25512 0.56636 0.33951 1.00000
  Ag3 Ag 0.25375 0.24537 0.00023 1.00000
  Ag4 Ag 0.74625 0.75463 0.99977 1.00000
  Ag5 Ag 0.74488 0.43364 0.66049 1.00000
  Ag6 Ag 0.25571 0.92239 0.66006 1.00000
Get direct link