Navigation

HEAS Data Platform · Materials Science Database

CaLa3Pr4

Alexandria ALEX

Alex-ID: agm006036619 · Space group: Pmna (#53)

Alexandria Database API

Basic Information

Formula
CaLa3Pr4
Alex-ID
agm006036619
Elements
3
Sites
16
Space group
Pmna (#53)
Crystal system
orthorhombic
Volume
589.11
ų
Cell a
7.4634
Å
Cell b
10.6305
Å
Cell c
7.4252
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaLa3Pr4
Pr
8.00 · 50.0%
Ca
2.00 · 12.5%
La
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0345
eV/atom
Formation energy
0.0286
eV/atom
Corrected total energy
-71.3831
eV
Raw total energy
-71.3831
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.3021
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_360_spg31

Decomposition

LaPr La3Pr5 Ca

Computed at

2023-09-15 16:17:29.968071

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: agm006036619).

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 agm006036619
data_agm006036619
_cell_length_a     7.46344
_cell_length_b     10.63045
_cell_length_c     7.42521
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       589.11459
_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
  Pr1 Pr 0.00000 0.31457 0.00021 1.00000
  Pr2 Pr 0.00000 0.31455 0.49955 1.00000
  Pr3 Pr 0.24986 0.06402 0.24502 1.00000
  Pr4 Pr 0.25014 0.56402 0.75498 1.00000
  Pr5 Pr 0.50000 0.81455 0.50045 1.00000
  Pr6 Pr 0.50000 0.81457 0.99979 1.00000
  Pr7 Pr 0.74986 0.56402 0.75498 1.00000
  Pr8 Pr 0.75014 0.06402 0.24502 1.00000
  Ca1 Ca 0.00000 0.81427 0.50012 1.00000
  Ca2 Ca 0.50000 0.31427 0.49988 1.00000
  La1 La 0.00000 0.81421 0.99953 1.00000
  La2 La 0.24980 0.06481 0.75628 1.00000
  La3 La 0.25020 0.56481 0.24372 1.00000
  La4 La 0.50000 0.31421 0.00047 1.00000
  La5 La 0.74980 0.56481 0.24372 1.00000
  La6 La 0.75020 0.06481 0.75628 1.00000
Get direct link