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Ca5Ac4Pr

Alexandria ALEX

Alex-ID: agm006123779 · Space group: C2/m (#12)

Basic Information

Formula
Ca5Ac4Pr
Alex-ID
agm006123779
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
447.57
ų
Cell a
3.8761
Å
Cell b
12.1464
Å
Cell c
15.3417
Å
α angle
140.77
°
β angle
97.26
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca5Ac4Pr
Ca
5.00 · 50.0%
Ac
4.00 · 40.0%
Pr
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1667
eV/atom
Formation energy
0.1667
eV/atom
Corrected total energy
-29.5609
eV
Raw total energy
-29.5609
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.7392
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_439_spg12

Decomposition

Ca Ac Pr

Computed at

2023-10-10 22:14:11

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: agm006123779).

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 agm006123779
data_agm006123779
_cell_length_a     3.87613
_cell_length_b     12.14636
_cell_length_c     15.34175
_cell_angle_alpha  140.77375
_cell_angle_beta   97.25736
_cell_angle_gamma  90.00000
_cell_volume       447.56709
_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 0.16972 0.39549 0.33945 1.00000
  Ca2 Ca 0.16928 0.78909 0.33857 1.00000
  Ca3 Ca 0.83072 0.21091 0.66143 1.00000
  Ca4 Ca 0.50000 0.50000 0.00000 1.00000
  Ca5 Ca 0.83028 0.60451 0.66055 1.00000
  Ac1 Ac 0.65807 0.07522 0.31613 1.00000
  Ac2 Ac 0.01490 0.27727 0.02980 1.00000
  Ac3 Ac 0.34193 0.92478 0.68387 1.00000
  Ac4 Ac 0.98510 0.72273 0.97020 1.00000
  Pr1 Pr 0.50000 0.00000 0.00000 1.00000
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