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Ca5(Tl2Hg)2

Alexandria ALEX

Alex-ID: agm005673580 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Ca5(Tl2Hg)2
Alex-ID
agm005673580
Elements
3
Sites
22
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
633.49
ų
Cell a
3.8921
Å
Cell b
8.5139
Å
Cell c
19.1175
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca5(Tl2Hg)2
Ca
10.00 · 45.5%
Tl
8.00 · 36.4%
Hg
4.00 · 18.2%

Energy & Stability

Energy above hull
0.0310
eV/atom
Formation energy
-0.4143
eV/atom
Corrected total energy
-49.5099
eV
Raw total energy
-49.5099
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0122
eV
DOS at Fermi level
12.1162
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_112_spg55

Decomposition

Ca3Tl5 Ca3Tl2Hg CaTlHg

Computed at

2023-06-21 11:44:28.368374

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: agm005673580).

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 agm005673580
data_agm005673580
_cell_length_a     3.89207
_cell_length_b     8.51393
_cell_length_c     19.11755
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       633.49401
_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 0.00000 0.50000 0.00000 1.00000
  Ca2 Ca 0.00000 0.00000 0.50000 1.00000
  Ca3 Ca 0.00000 0.27416 0.20295 1.00000
  Ca4 Ca 0.00000 0.72584 0.79705 1.00000
  Ca5 Ca 0.00000 0.77416 0.29705 1.00000
  Ca6 Ca 0.00000 0.22584 0.70295 1.00000
  Ca7 Ca 0.00000 0.38508 0.41907 1.00000
  Ca8 Ca 0.00000 0.61492 0.58093 1.00000
  Ca9 Ca 0.00000 0.88508 0.08093 1.00000
  Ca10 Ca 0.00000 0.11492 0.91907 1.00000
  Tl1 Tl 0.50000 0.29367 0.55901 1.00000
  Tl2 Tl 0.50000 0.70633 0.44099 1.00000
  Tl3 Tl 0.50000 0.79367 0.94099 1.00000
  Tl4 Tl 0.50000 0.20633 0.05901 1.00000
  Tl5 Tl 0.50000 0.40758 0.85589 1.00000
  Tl6 Tl 0.50000 0.59242 0.14411 1.00000
  Tl7 Tl 0.50000 0.90758 0.64411 1.00000
  Tl8 Tl 0.50000 0.09242 0.35589 1.00000
  Hg1 Hg 0.50000 0.47506 0.29840 1.00000
  Hg2 Hg 0.50000 0.52494 0.70160 1.00000
  Hg3 Hg 0.50000 0.97506 0.20160 1.00000
  Hg4 Hg 0.50000 0.02494 0.79840 1.00000
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