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Ca6Pr8Tc

Alexandria ALEX

Alex-ID: agm072964112 · Space group: R-3 (#148)

Basic Information

Formula
Ca6Pr8Tc
Alex-ID
agm072964112
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
559.50
ų
Cell a
8.5794
Å
Cell b
8.5794
Å
Cell c
8.5794
Å
α angle
72.59
°
β angle
72.59
°
γ angle
72.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca6Pr8Tc
Ca
6.00 · 40.0%
Pr
8.00 · 53.3%
Tc
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0741
eV/atom
Formation energy
0.0741
eV/atom
Corrected total energy
-59.5388
eV
Raw total energy
-59.5388
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.7721
Total magnetisation
0.0023
μB

Additional Information

Prototype ID

AB6C8_38_spg148

Decomposition

Ca Pr Tc

Computed at

2024-10-05 12:07:23.096754

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: agm072964112).

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 agm072964112
data_agm072964112
_cell_length_a     8.57942
_cell_length_b     8.57942
_cell_length_c     8.57942
_cell_angle_alpha  72.58862
_cell_angle_beta   72.58862
_cell_angle_gamma  72.58862
_cell_volume       559.49966
_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 0.82443 0.54429 0.39132 1.00000
  Ca2 Ca 0.54429 0.39132 0.82443 1.00000
  Ca3 Ca 0.39132 0.82443 0.54429 1.00000
  Ca4 Ca 0.17557 0.45571 0.60868 1.00000
  Ca5 Ca 0.45571 0.60868 0.17557 1.00000
  Ca6 Ca 0.60868 0.17557 0.45571 1.00000
  Pr1 Pr 0.76578 0.76578 0.76578 1.00000
  Pr2 Pr 0.23422 0.23422 0.23422 1.00000
  Pr3 Pr 0.11108 0.66232 0.97182 1.00000
  Pr4 Pr 0.66232 0.97182 0.11108 1.00000
  Pr5 Pr 0.97182 0.11108 0.66232 1.00000
  Pr6 Pr 0.88892 0.33768 0.02818 1.00000
  Pr7 Pr 0.33768 0.02818 0.88892 1.00000
  Pr8 Pr 0.02818 0.88892 0.33768 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
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