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TmCd3Ag7

Alexandria ALEX

Alex-ID: agm003582008 · Space group: C2/m (#12)

Basic Information

Formula
TmCd3Ag7
Alex-ID
agm003582008
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
238.47
ų
Cell a
5.5933
Å
Cell b
7.5170
Å
Cell c
7.5170
Å
α angle
80.92
°
β angle
119.40
°
γ angle
119.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmCd3Ag7
Tm
1.00 · 9.1%
Cd
3.00 · 27.3%
Ag
7.00 · 63.6%

Energy & Stability

Energy above hull
0.2141
eV/atom
Formation energy
0.0849
eV/atom
Corrected total energy
-26.2674
eV
Raw total energy
-26.2674
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0071
eV
DOS at Fermi level
3.3482
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C7_117_spg12

Decomposition

CdAg3 CdAg TmCdAg2

Computed at

2022-04-02 20:59:14.933110

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: agm003582008).

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 agm003582008
data_agm003582008
_cell_length_a     5.59332
_cell_length_b     7.51700
_cell_length_c     7.51700
_cell_angle_alpha  80.91628
_cell_angle_beta   119.39505
_cell_angle_gamma  119.39505
_cell_volume       238.47167
_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 0.50000 0.50000 0.50000 1.00000
  Cd1 Cd 0.00000 0.78573 0.21427 1.00000
  Cd2 Cd 0.50000 0.00000 0.00000 1.00000
  Cd3 Cd 0.00000 0.21427 0.78573 1.00000
  Ag1 Ag 0.38480 0.21167 0.21167 1.00000
  Ag2 Ag 0.31989 0.05411 0.58021 1.00000
  Ag3 Ag 0.68011 0.41979 0.94589 1.00000
  Ag4 Ag 0.31989 0.58021 0.05411 1.00000
  Ag5 Ag 0.00000 0.50000 0.50000 1.00000
  Ag6 Ag 0.68011 0.94589 0.41979 1.00000
  Ag7 Ag 0.61520 0.78833 0.78833 1.00000
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