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Ca2LaPr4

Alexandria ALEX

Alex-ID: agm017706839 · Space group: I4/mmm (#139)

Basic Information

Formula
Ca2LaPr4
Alex-ID
agm017706839
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
265.58
ų
Cell a
19.0536
Å
Cell b
19.0536
Å
Cell c
19.0536
Å
α angle
168.70
°
β angle
168.70
°
γ angle
16.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2LaPr4
Ca
2.00 · 28.6%
La
1.00 · 14.3%
Pr
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0298
eV/atom
Formation energy
0.0274
eV/atom
Corrected total energy
-27.8758
eV
Raw total energy
-27.8758
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.5904
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

AB2C4_937_spg65

Decomposition

La3Pr5 Ca Pr

Computed at

2025-04-21 19:10:44

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: agm017706839).

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 agm017706839
data_agm017706839
_cell_length_a     19.05362
_cell_length_b     19.05362
_cell_length_c     19.05362
_cell_angle_alpha  168.69992
_cell_angle_beta   168.69992
_cell_angle_gamma  16.00684
_cell_volume       265.57759
_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 0.21137 0.21137 0.00000 1.00000
  Ca2 Ca 0.78863 0.78863 0.00000 1.00000
  La1 La 0.50000 0.50000 0.00000 1.00000
  Pr1 Pr 0.07087 0.07087 0.00000 1.00000
  Pr2 Pr 0.92913 0.92913 0.00000 1.00000
  Pr3 Pr 0.36268 0.36268 0.00000 1.00000
  Pr4 Pr 0.63732 0.63732 0.00000 1.00000
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