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Ca5ThPb6

Alexandria ALEX

Alex-ID: agm006116670 · Space group: Immm (#71)

Basic Information

Formula
Ca5ThPb6
Alex-ID
agm006116670
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
361.97
ų
Cell a
5.1073
Å
Cell b
9.0898
Å
Cell c
9.3870
Å
α angle
61.04
°
β angle
74.03
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca5ThPb6
Pb
6.00 · 50.0%
Ca
5.00 · 41.7%
Th
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0335
eV/atom
Formation energy
-0.4597
eV/atom
Corrected total energy
-45.1986
eV
Raw total energy
-45.1986
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0149
eV
DOS at Fermi level
5.2212
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_50_spg71

Decomposition

ThPb2 Th5Pb4 CaPb

Computed at

2023-08-19 23:21:22.579438

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: agm006116670).

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 agm006116670
data_agm006116670
_cell_length_a     5.10727
_cell_length_b     9.08984
_cell_length_c     9.38698
_cell_angle_alpha  61.04198
_cell_angle_beta   74.03465
_cell_angle_gamma  89.99948
_cell_volume       361.96977
_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
  Pb1 Pb 0.83464 0.58589 0.33178 1.00000
  Pb2 Pb 0.83464 0.08234 0.33177 1.00000
  Pb3 Pb 0.49999 0.75379 0.00001 1.00000
  Pb4 Pb 0.50001 0.24621 0.99999 1.00000
  Pb5 Pb 0.16536 0.91766 0.66823 1.00000
  Pb6 Pb 0.16536 0.41411 0.66822 1.00000
  Ca1 Ca 0.67358 0.17378 0.65243 1.00000
  Ca2 Ca 0.33486 0.33470 0.33060 1.00000
  Ca3 Ca 0.00000 0.50000 0.00000 1.00000
  Ca4 Ca 0.66514 0.66530 0.66940 1.00000
  Ca5 Ca 0.32642 0.82622 0.34757 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
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