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Ca2LaPr6

Alexandria ALEX

Alex-ID: agm005651699 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Ca2LaPr6
Alex-ID
agm005651699
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
339.52
ų
Cell a
3.4924
Å
Cell b
10.9914
Å
Cell c
10.5582
Å
α angle
121.37
°
β angle
99.51
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2LaPr6
Ca
2.00 · 22.2%
La
1.00 · 11.1%
Pr
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1688
eV/atom
Formation energy
0.1670
eV/atom
Corrected total energy
-36.1326
eV
Raw total energy
-36.1326
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.3413
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_657_spg71

Decomposition

La3Pr5 Ca Pr

Computed at

2023-07-12 08:36:56.983144

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: agm005651699).

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 agm005651699
data_agm005651699
_cell_length_a     3.49239
_cell_length_b     10.99140
_cell_length_c     10.55825
_cell_angle_alpha  121.36665
_cell_angle_beta   99.51172
_cell_angle_gamma  90.00000
_cell_volume       339.51716
_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 0.33795 0.33752 0.67504 1.00000
  Ca2 Ca 0.66205 0.66248 0.32496 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.83446 0.01765 0.66788 1.00000
  Pr2 Pr 0.16554 0.34977 0.33212 1.00000
  Pr3 Pr 0.16554 0.98235 0.33212 1.00000
  Pr4 Pr 0.50000 0.30032 1.00000 1.00000
  Pr5 Pr 0.83446 0.65023 0.66788 1.00000
  Pr6 Pr 0.50000 0.69968 0.00000 1.00000
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