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CaLa4Pr7

Alexandria ALEX

Alex-ID: agm003669372 · Space group: C2/m (#12)

Basic Information

Formula
CaLa4Pr7
Alex-ID
agm003669372
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
455.53
ų
Cell a
6.2856
Å
Cell b
12.0689
Å
Cell c
6.9687
Å
α angle
83.73
°
β angle
63.19
°
γ angle
74.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaLa4Pr7
Ca
1.00 · 8.3%
La
4.00 · 33.3%
Pr
7.00 · 58.3%

Energy & Stability

Energy above hull
0.2353
eV/atom
Formation energy
0.2297
eV/atom
Corrected total energy
-52.4434
eV
Raw total energy
-52.4434
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
20.8584
Total magnetisation
0.0059
μB

Additional Information

Prototype ID

AB4C7_85_spg12

Decomposition

La3Pr5 Ca Pr

Computed at

2022-04-08 17:02:43.125787

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: agm003669372).

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 agm003669372
data_agm003669372
_cell_length_a     6.28557
_cell_length_b     12.06891
_cell_length_c     6.96872
_cell_angle_alpha  83.73380
_cell_angle_beta   63.19315
_cell_angle_gamma  74.90601
_cell_volume       455.53458
_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
  La1 La 0.63966 0.22218 0.49850 1.00000
  La2 La 0.36034 0.77782 0.50150 1.00000
  La3 La 0.76443 0.67301 0.79813 1.00000
  La4 La 0.23557 0.32699 0.20187 1.00000
  Pr1 Pr 0.78296 0.92172 0.51235 1.00000
  Pr2 Pr 0.21704 0.07828 0.48765 1.00000
  Pr3 Pr 0.06113 0.67887 0.19888 1.00000
  Pr4 Pr 0.93887 0.32113 0.80112 1.00000
  Pr5 Pr 0.36744 0.49933 0.76579 1.00000
  Pr6 Pr 0.50000 0.00000 0.00000 1.00000
  Pr7 Pr 0.63256 0.50067 0.23421 1.00000
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