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Tl8CdAg4

Alexandria ALEX

Alex-ID: agm097574076 · Space group: Pm (#6)

Basic Information

Formula
Tl8CdAg4
Alex-ID
agm097574076
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
348.54
ų
Cell a
3.4909
Å
Cell b
12.0021
Å
Cell c
10.2275
Å
α angle
125.57
°
β angle
89.99
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl8CdAg4
Tl
8.00 · 61.5%
Cd
1.00 · 7.7%
Ag
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1044
eV/atom
Formation energy
0.0901
eV/atom
Corrected total energy
-30.0870
eV
Raw total energy
-30.0870
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0499
eV
DOS at Fermi level
6.0221
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1343_spg1

Decomposition

CdAg3 Tl Ag

Computed at

2025-06-20 14:25:49

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: agm097574076).

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 agm097574076
data_agm097574076
_cell_length_a     3.49089
_cell_length_b     12.00212
_cell_length_c     10.22754
_cell_angle_alpha  125.57277
_cell_angle_beta   89.98727
_cell_angle_gamma  90.00520
_cell_volume       348.54425
_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
  Tl1 Tl 0.23074 0.25479 0.34087 1.00000
  Tl2 Tl 0.23077 0.06813 0.65923 1.00000
  Tl3 Tl 0.23083 0.57856 0.36020 1.00000
  Tl4 Tl 0.23064 0.67292 0.86446 1.00000
  Tl5 Tl 0.73085 0.30490 0.03101 1.00000
  Tl6 Tl 0.73082 0.36545 0.72570 1.00000
  Tl7 Tl 0.73040 0.78148 0.25220 1.00000
  Tl8 Tl 0.73071 0.82991 0.69307 1.00000
  Cd1 Cd 0.73036 0.95443 0.09174 1.00000
  Ag1 Ag 0.23086 0.06745 0.96537 1.00000
  Ag2 Ag 0.73118 0.08366 0.42790 1.00000
  Ag3 Ag 0.23085 0.52330 0.02943 1.00000
  Ag4 Ag 0.73101 0.51500 0.55882 1.00000
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