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CaLa4Nd3

Alexandria ALEX

Alex-ID: agm006036611 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
CaLa4Nd3
Alex-ID
agm006036611
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
293.42
ų
Cell a
5.2983
Å
Cell b
5.2979
Å
Cell c
11.1062
Å
α angle
103.84
°
β angle
103.80
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaLa4Nd3
Ca
1.00 · 12.5%
Nd
3.00 · 37.5%
La
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0441
eV/atom
Formation energy
0.0378
eV/atom
Corrected total energy
-35.7269
eV
Raw total energy
-35.7269
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.4050
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C4_475_spg71

Decomposition

La2Nd LaNd Ca

Computed at

2023-09-15 12:10:13.371214

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: agm006036611).

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 agm006036611
data_agm006036611
_cell_length_a     5.29828
_cell_length_b     5.29795
_cell_length_c     11.10616
_cell_angle_alpha  103.84369
_cell_angle_beta   103.79973
_cell_angle_gamma  90.00000
_cell_volume       293.41796
_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 0.50000 0.00000 0.00000 1.00000
  Nd1 Nd 0.00000 0.50000 0.00000 1.00000
  Nd2 Nd 0.75009 0.25009 0.50017 1.00000
  Nd3 Nd 0.24991 0.74991 0.49983 1.00000
  La1 La 0.37221 0.37219 0.74443 1.00000
  La2 La 0.62779 0.62781 0.25557 1.00000
  La3 La 0.12778 0.12800 0.25556 1.00000
  La4 La 0.87222 0.87200 0.74444 1.00000
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