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Ca(AcPr3)2

Alexandria ALEX

Alex-ID: agm005683145 · Space group: P-1 (#2)

Basic Information

Formula
Ca(AcPr3)2
Alex-ID
agm005683145
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
694.35
ų
Cell a
7.5722
Å
Cell b
13.6861
Å
Cell c
10.0963
Å
α angle
125.60
°
β angle
55.41
°
γ angle
114.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(AcPr3)2
Ca
2.00 · 11.1%
Ac
4.00 · 22.2%
Pr
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0366
eV/atom
Formation energy
0.0366
eV/atom
Corrected total energy
-77.1865
eV
Raw total energy
-77.1865
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0188
eV
DOS at Fermi level
28.2543
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1980_spg2

Decomposition

Ca Ac Pr

Computed at

2023-07-06 22:18:05.190539

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: agm005683145).

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 agm005683145
data_agm005683145
_cell_length_a     7.57223
_cell_length_b     13.68607
_cell_length_c     10.09635
_cell_angle_alpha  125.60133
_cell_angle_beta   55.40772
_cell_angle_gamma  114.70675
_cell_volume       694.34538
_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 0.24675 0.11132 0.94529 1.00000
  Ca2 Ca 0.75325 0.88868 0.05471 1.00000
  Ac1 Ac 0.24920 0.56222 0.72553 1.00000
  Ac2 Ac 0.74951 0.33380 0.82657 1.00000
  Ac3 Ac 0.75080 0.43778 0.27447 1.00000
  Ac4 Ac 0.25049 0.66620 0.17343 1.00000
  Pr1 Pr 0.25762 0.77889 0.60704 1.00000
  Pr2 Pr 0.24508 0.44574 0.28672 1.00000
  Pr3 Pr 0.74238 0.22111 0.39296 1.00000
  Pr4 Pr 0.75492 0.55426 0.71328 1.00000
  Pr5 Pr 0.75809 0.99829 0.49653 1.00000
  Pr6 Pr 0.75241 0.66663 0.17342 1.00000
  Pr7 Pr 0.24191 0.00171 0.50347 1.00000
  Pr8 Pr 0.24759 0.33337 0.82658 1.00000
  Pr9 Pr 0.25215 0.89103 0.06244 1.00000
  Pr10 Pr 0.24935 0.21663 0.38987 1.00000
  Pr11 Pr 0.74785 0.10897 0.93756 1.00000
  Pr12 Pr 0.75065 0.78337 0.61013 1.00000
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