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Ca5Ac2Pr

Alexandria ALEX

Alex-ID: agm003467167 · Space group: Pbam (#55)

Basic Information

Formula
Ca5Ac2Pr
Alex-ID
agm003467167
Elements
3
Sites
16
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
671.76
ų
Cell a
5.8531
Å
Cell b
7.6444
Å
Cell c
15.0137
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca5Ac2Pr
Ca
10.00 · 62.5%
Ac
4.00 · 25.0%
Pr
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0656
eV/atom
Formation energy
0.0656
eV/atom
Corrected total energy
-44.9726
eV
Raw total energy
-44.9726
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.0145
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_20_spg55

Decomposition

Ca Ac Pr

Computed at

2022-02-20 09:46:40.966256

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: agm003467167).

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 agm003467167
data_agm003467167
_cell_length_a     5.85305
_cell_length_b     7.64436
_cell_length_c     15.01371
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       671.75648
_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 0.00000 1.00000
  Ca2 Ca 0.00000 0.50000 0.50000 1.00000
  Ca3 Ca 0.00000 0.40395 0.75130 1.00000
  Ca4 Ca 0.00000 0.59605 0.24870 1.00000
  Ca5 Ca 0.00000 0.09605 0.25130 1.00000
  Ca6 Ca 0.00000 0.90395 0.74870 1.00000
  Ca7 Ca 0.50000 0.18047 0.86726 1.00000
  Ca8 Ca 0.50000 0.81953 0.13274 1.00000
  Ca9 Ca 0.50000 0.31953 0.36726 1.00000
  Ca10 Ca 0.50000 0.68047 0.63274 1.00000
  Ac1 Ac 0.50000 0.17122 0.60611 1.00000
  Ac2 Ac 0.50000 0.82878 0.39389 1.00000
  Ac3 Ac 0.50000 0.32878 0.10611 1.00000
  Ac4 Ac 0.50000 0.67122 0.89389 1.00000
  Pr1 Pr 0.00000 0.00000 0.50000 1.00000
  Pr2 Pr 0.00000 0.50000 0.00000 1.00000
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