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CaAc9Pr4

Alexandria ALEX

Alex-ID: agm006047741 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula
CaAc9Pr4
Alex-ID
agm006047741
Elements
3
Sites
28
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
1,204.75
ų
Cell a
12.1844
Å
Cell b
10.6851
Å
Cell c
10.6851
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaAc9Pr4
Ca
2.00 · 7.1%
Ac
18.00 · 64.3%
Pr
8.00 · 28.6%

Energy & Stability

Energy above hull
0.1353
eV/atom
Formation energy
0.1353
eV/atom
Corrected total energy
-112.4398
eV
Raw total energy
-112.4398
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0098
eV
DOS at Fermi level
44.1966
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB4C9_2_spg194

Decomposition

Ca Ac Pr

Computed at

2023-08-07 10:40:29.088529

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: agm006047741).

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 agm006047741
data_agm006047741
_cell_length_a     12.18442
_cell_length_b     10.68514
_cell_length_c     10.68514
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1204.74799
_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 0.25000 0.66667 0.33333 1.00000
  Ca2 Ca 0.75000 0.33333 0.66667 1.00000
  Ac1 Ac 0.02318 0.79485 0.58969 1.00000
  Ac2 Ac 0.02318 0.79485 0.20515 1.00000
  Ac3 Ac 0.02318 0.41031 0.20515 1.00000
  Ac4 Ac 0.97682 0.20515 0.41031 1.00000
  Ac5 Ac 0.97682 0.20515 0.79485 1.00000
  Ac6 Ac 0.97682 0.58969 0.79485 1.00000
  Ac7 Ac 0.52318 0.20515 0.41031 1.00000
  Ac8 Ac 0.52318 0.20515 0.79485 1.00000
  Ac9 Ac 0.52318 0.58969 0.79485 1.00000
  Ac10 Ac 0.47682 0.79485 0.58969 1.00000
  Ac11 Ac 0.47682 0.79485 0.20515 1.00000
  Ac12 Ac 0.47682 0.41031 0.20515 1.00000
  Ac13 Ac 0.25000 0.46046 0.92093 1.00000
  Ac14 Ac 0.25000 0.46046 0.53954 1.00000
  Ac15 Ac 0.25000 0.07907 0.53954 1.00000
  Ac16 Ac 0.75000 0.53954 0.07907 1.00000
  Ac17 Ac 0.75000 0.53954 0.46046 1.00000
  Ac18 Ac 0.75000 0.92093 0.46046 1.00000
  Pr1 Pr 0.25000 0.10807 0.21615 1.00000
  Pr2 Pr 0.25000 0.10807 0.89193 1.00000
  Pr3 Pr 0.25000 0.78385 0.89193 1.00000
  Pr4 Pr 0.75000 0.89193 0.78385 1.00000
  Pr5 Pr 0.75000 0.89193 0.10807 1.00000
  Pr6 Pr 0.75000 0.21615 0.10807 1.00000
  Pr7 Pr 0.00000 0.00000 0.00000 1.00000
  Pr8 Pr 0.50000 0.00000 0.00000 1.00000
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