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CaTlPt

Alexandria ALEX

Alex-ID: agm017489360 · Space group: Cmcm (#63)

Basic Information

Formula
CaTlPt
Alex-ID
agm017489360
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
149.66
ų
Cell a
9.0333
Å
Cell b
9.0333
Å
Cell c
4.3463
Å
α angle
90.00
°
β angle
90.00
°
γ angle
155.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaTlPt
Ca
2.00 · 33.3%
Tl
2.00 · 33.3%
Pt
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0196
eV/atom
Formation energy
-0.6277
eV/atom
Corrected total energy
-24.6787
eV
Raw total energy
-24.6787
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0265
eV
DOS at Fermi level
2.5656
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_56_spg63

Decomposition

CaTlPt

Computed at

2025-04-15 16:36:59

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: agm017489360).

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 agm017489360
data_agm017489360
_cell_length_a     9.03335
_cell_length_b     9.03335
_cell_length_c     4.34625
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  155.03981
_cell_volume       149.66241
_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 0.91254 0.08746 0.25000 1.00000
  Ca2 Ca 0.08746 0.91254 0.75000 1.00000
  Tl1 Tl 0.70658 0.29342 0.25000 1.00000
  Tl2 Tl 0.29342 0.70658 0.75000 1.00000
  Pt1 Pt 0.54896 0.45104 0.25000 1.00000
  Pt2 Pt 0.45104 0.54896 0.75000 1.00000
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