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Ca4TlGe

Alexandria ALEX

Alex-ID: agm005800577 · Space group: C2/c (#15)

Basic Information

Formula
Ca4TlGe
Alex-ID
agm005800577
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
378.15
ų
Cell a
6.2040
Å
Cell b
8.4342
Å
Cell c
8.4342
Å
α angle
112.81
°
β angle
101.77
°
γ angle
101.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4TlGe
Ca
8.00 · 66.7%
Tl
2.00 · 16.7%
Ge
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0467
eV/atom
Formation energy
-0.4399
eV/atom
Corrected total energy
-35.2623
eV
Raw total energy
-35.2623
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0297
eV
DOS at Fermi level
2.5527
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1160_spg15

Decomposition

Ca2Tl Ca2Ge

Computed at

2023-07-27 08:26:46.842334

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: agm005800577).

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 agm005800577
data_agm005800577
_cell_length_a     6.20397
_cell_length_b     8.43424
_cell_length_c     8.43424
_cell_angle_alpha  112.81121
_cell_angle_beta   101.77053
_cell_angle_gamma  101.77052
_cell_volume       378.15421
_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
  Ca1 Ca 0.83894 0.63587 0.77954 1.00000
  Ca2 Ca 0.06430 0.94281 0.28989 1.00000
  Ca3 Ca 0.66106 0.22046 0.36413 1.00000
  Ca4 Ca 0.43570 0.71011 0.05719 1.00000
  Ca5 Ca 0.56430 0.28989 0.94281 1.00000
  Ca6 Ca 0.33894 0.77954 0.63587 1.00000
  Ca7 Ca 0.93570 0.05719 0.71011 1.00000
  Ca8 Ca 0.16106 0.36413 0.22046 1.00000
  Tl1 Tl 0.75000 0.63267 0.36733 1.00000
  Tl2 Tl 0.25000 0.36733 0.63267 1.00000
  Ge1 Ge 0.25000 0.99727 0.00273 1.00000
  Ge2 Ge 0.75000 0.00273 0.99727 1.00000
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