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Ca2La2Pr2Zn

Alexandria ALEX

Alex-ID: agm017201684 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Ca2La2Pr2Zn
Alex-ID
agm017201684
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
245.43
ų
Cell a
17.7357
Å
Cell b
17.7357
Å
Cell c
17.7357
Å
α angle
167.89
°
β angle
167.89
°
γ angle
17.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2La2Pr2Zn
Ca
2.00 · 28.6%
La
2.00 · 28.6%
Pr
2.00 · 28.6%
Zn
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0378
eV/atom
Formation energy
-0.0534
eV/atom
Corrected total energy
-25.0786
eV
Raw total energy
-25.0786
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0107
eV
DOS at Fermi level
10.3065
Total magnetisation
0.0016
μB

Additional Information

Prototype ID

AB2C2D2_117_spg119

Decomposition

CaLaZn2 La4Zn3 La3Pr5 Ca

Computed at

2025-06-09 11:59:07

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: agm017201684).

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 agm017201684
data_agm017201684
_cell_length_a     17.73570
_cell_length_b     17.73570
_cell_length_c     17.73570
_cell_angle_alpha  167.89216
_cell_angle_beta   167.89216
_cell_angle_gamma  17.15525
_cell_volume       245.43220
_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 0.70829 0.70829 0.00000 1.00000
  Ca2 Ca 0.29171 0.29171 0.00000 1.00000
  La1 La 0.87333 0.87333 0.00000 1.00000
  La2 La 0.12667 0.12667 0.00000 1.00000
  Pr1 Pr 0.55294 0.55294 0.00000 1.00000
  Pr2 Pr 0.44706 0.44706 0.00000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
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