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Ca3AcPr6

Alexandria ALEX

Alex-ID: agm003569488 · Space group: P-31m (#162)

Basic Information

Formula
Ca3AcPr6
Alex-ID
agm003569488
Elements
3
Sites
10
Space group
P-31m (#162)
Crystal system
trigonal
Volume
395.72
ų
Cell a
6.8949
Å
Cell b
6.8949
Å
Cell c
9.6118
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3AcPr6
Ca
3.00 · 30.0%
Ac
1.00 · 10.0%
Pr
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2132
eV/atom
Formation energy
0.2132
eV/atom
Corrected total energy
-36.6866
eV
Raw total energy
-36.6866
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.0894
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_26_spg162

Decomposition

Ca Ac Pr

Computed at

2022-03-28 03:43:55.906353

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: agm003569488).

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 agm003569488
data_agm003569488
_cell_length_a     6.89489
_cell_length_b     6.89489
_cell_length_c     9.61185
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       395.72333
_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 0.00000 0.50000 1.00000
  Ca2 Ca 0.66667 0.33333 0.50000 1.00000
  Ca3 Ca 0.33333 0.66667 0.50000 1.00000
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.57591 0.57591 0.81597 1.00000
  Pr2 Pr 0.00000 0.42409 0.81597 1.00000
  Pr3 Pr 0.42409 0.00000 0.81597 1.00000
  Pr4 Pr 0.00000 0.57591 0.18403 1.00000
  Pr5 Pr 0.42409 0.42409 0.18403 1.00000
  Pr6 Pr 0.57591 0.00000 0.18403 1.00000
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