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Tm(Cd3Ag)2

Alexandria ALEX

Alex-ID: agm005673213 · Space group: C2/c (#15)

Basic Information

Formula
Tm(Cd3Ag)2
Alex-ID
agm005673213
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
400.53
ų
Cell a
8.1016
Å
Cell b
8.0160
Å
Cell c
8.1016
Å
α angle
62.67
°
β angle
89.86
°
γ angle
62.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm(Cd3Ag)2
Tm
2.00 · 11.1%
Cd
12.00 · 66.7%
Ag
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0729
eV/atom
Formation energy
-0.0662
eV/atom
Corrected total energy
-32.6215
eV
Raw total energy
-32.6215
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4496
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_654_spg15

Decomposition

Cd8Ag5 TmCd3 TmCdAg2

Computed at

2023-07-06 09:52:44.265012

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: agm005673213).

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 agm005673213
data_agm005673213
_cell_length_a     8.10157
_cell_length_b     8.01605
_cell_length_c     8.10157
_cell_angle_alpha  62.67185
_cell_angle_beta   89.85595
_cell_angle_gamma  62.67186
_cell_volume       400.53276
_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 0.80327 0.75000 0.19673 1.00000
  Tm2 Tm 0.19673 0.25000 0.80327 1.00000
  Cd1 Cd 0.41791 0.52440 0.67460 1.00000
  Cd2 Cd 0.32540 0.97560 0.58209 1.00000
  Cd3 Cd 0.58209 0.47560 0.32540 1.00000
  Cd4 Cd 0.67460 0.02440 0.41791 1.00000
  Cd5 Cd 0.93188 0.15102 0.62459 1.00000
  Cd6 Cd 0.37541 0.34898 0.06812 1.00000
  Cd7 Cd 0.06812 0.84898 0.37541 1.00000
  Cd8 Cd 0.62459 0.65102 0.93188 1.00000
  Cd9 Cd 0.19641 0.80138 0.02564 1.00000
  Cd10 Cd 0.97436 0.69862 0.80359 1.00000
  Cd11 Cd 0.80359 0.19862 0.97436 1.00000
  Cd12 Cd 0.02564 0.30138 0.19641 1.00000
  Ag1 Ag 0.39530 0.92083 0.25052 1.00000
  Ag2 Ag 0.74948 0.57917 0.60470 1.00000
  Ag3 Ag 0.60470 0.07917 0.74948 1.00000
  Ag4 Ag 0.25052 0.42083 0.39530 1.00000
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