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CaPrTlBr6

Alexandria ALEX

Alex-ID: agm005085508 · Space group: P-31c (#163)

Basic Information

Formula
CaPrTlBr6
Alex-ID
agm005085508
Elements
4
Sites
18
Space group
P-31c (#163)
Crystal system
trigonal
Volume
718.06
ų
Cell a
7.6018
Å
Cell b
7.6018
Å
Cell c
14.3480
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaPrTlBr6
Ca
2.00 · 11.1%
Pr
2.00 · 11.1%
Tl
2.00 · 11.1%
Br
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0080
eV/atom
Formation energy
-1.7178
eV/atom
Corrected total energy
-69.3000
eV
Raw total energy
-69.3000
eV

Electronic Structure

Indirect band gap
3.6834
eV
Direct band gap
3.8302
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_10_spg163

Decomposition

Pr2TlBr7 PrTl2Br5 CaBr2

Computed at

2022-08-06 10:40:14.356623

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: agm005085508).

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 agm005085508
data_agm005085508
_cell_length_a     7.60184
_cell_length_b     7.60184
_cell_length_c     14.34804
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       718.05914
_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 0.66667 0.33333 0.25000 1.00000
  Ca2 Ca 0.33333 0.66667 0.75000 1.00000
  Pr1 Pr 0.33333 0.66667 0.25000 1.00000
  Pr2 Pr 0.66667 0.33333 0.75000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.00000 0.00000 0.50000 1.00000
  Br1 Br 0.63256 0.63126 0.13452 1.00000
  Br2 Br 0.99870 0.36744 0.13452 1.00000
  Br3 Br 0.36744 0.99870 0.63452 1.00000
  Br4 Br 0.00130 0.63256 0.86548 1.00000
  Br5 Br 0.36874 0.36744 0.36548 1.00000
  Br6 Br 0.99870 0.63126 0.36548 1.00000
  Br7 Br 0.63126 0.99870 0.86548 1.00000
  Br8 Br 0.63256 0.00130 0.36548 1.00000
  Br9 Br 0.00130 0.36874 0.63452 1.00000
  Br10 Br 0.36874 0.00130 0.13452 1.00000
  Br11 Br 0.63126 0.63256 0.63452 1.00000
  Br12 Br 0.36744 0.36874 0.86548 1.00000
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