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Ce2TlAg3

Alexandria ALEX

Alex-ID: agm005636623 · Space group: Imm2 (#44)

Basic Information

Formula
Ce2TlAg3
Alex-ID
agm005636623
Elements
3
Sites
6
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
152.75
ų
Cell a
3.4454
Å
Cell b
4.8365
Å
Cell c
9.6353
Å
α angle
104.54
°
β angle
100.30
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2TlAg3
Ce
2.00 · 33.3%
Tl
1.00 · 16.7%
Ag
3.00 · 50.0%

Energy & Stability

Energy above hull
0.1395
eV/atom
Formation energy
-0.0525
eV/atom
Corrected total energy
-23.1028
eV
Raw total energy
-23.1028
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
14.1720
Total magnetisation
2.5033
μB

Additional Information

Prototype ID

AB2C3_2045_spg44

Decomposition

CeTlAg CeAg2

Computed at

2023-08-07 02:54:40.077760

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: agm005636623).

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 agm005636623
data_agm005636623
_cell_length_a     3.44543
_cell_length_b     4.83649
_cell_length_c     9.63526
_cell_angle_alpha  104.53543
_cell_angle_beta   100.29945
_cell_angle_gamma  90.00000
_cell_volume       152.74649
_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
  Ce1 Ce 0.12488 0.12488 0.24976 1.00000
  Ce2 Ce 0.87387 0.37387 0.74774 1.00000
  Tl1 Tl 0.46294 0.96294 0.92588 1.00000
  Ag1 Ag 0.69144 0.69144 0.38288 1.00000
  Ag2 Ag 0.54117 0.54117 0.08235 1.00000
  Ag3 Ag 0.30569 0.80569 0.61139 1.00000
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