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Ca2AcPr4

Alexandria ALEX

Alex-ID: agm003455437 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Ca2AcPr4
Alex-ID
agm003455437
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
331.86
ų
Cell a
6.0631
Å
Cell b
6.0631
Å
Cell c
9.9938
Å
α angle
107.66
°
β angle
107.66
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2AcPr4
Ca
2.00 · 28.6%
Ac
1.00 · 14.3%
Pr
4.00 · 57.1%

Energy & Stability

Energy above hull
0.7148
eV/atom
Formation energy
0.7148
eV/atom
Corrected total energy
-22.2448
eV
Raw total energy
-22.2448
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.2135
Total magnetisation
1.1768
μB

Additional Information

Prototype ID

AB2C4_166_spg139

Decomposition

Ca Ac Pr

Computed at

2022-02-16 04:31:44.117974

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: agm003455437).

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 agm003455437
data_agm003455437
_cell_length_a     6.06308
_cell_length_b     6.06308
_cell_length_c     9.99383
_cell_angle_alpha  107.65839
_cell_angle_beta   107.65839
_cell_angle_gamma  90.00000
_cell_volume       331.85978
_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 0.61642 0.61642 0.23284 1.00000
  Ca2 Ca 0.38358 0.38358 0.76716 1.00000
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.81887 0.81887 0.63775 1.00000
  Pr2 Pr 0.18113 0.18113 0.36225 1.00000
  Pr3 Pr 0.00000 0.50000 0.00000 1.00000
  Pr4 Pr 0.50000 0.00000 0.00000 1.00000
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