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Ca(La2Nd)2

Alexandria ALEX

Alex-ID: agm014174992 · Space group: R-3m (#166)

Basic Information

Formula
Ca(La2Nd)2
Alex-ID
agm014174992
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
262.08
ų
Cell a
21.1649
Å
Cell b
21.1649
Å
Cell c
21.1649
Å
α angle
10.28
°
β angle
10.28
°
γ angle
10.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(La2Nd)2
Ca
1.00 · 14.3%
La
4.00 · 57.1%
Nd
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0366
eV/atom
Formation energy
0.0305
eV/atom
Corrected total energy
-31.0431
eV
Raw total energy
-31.0431
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0338
eV
DOS at Fermi level
10.1906
Total magnetisation
-0.0015
μB

Additional Information

Prototype ID

AB2C4_947_spg166

Decomposition

La2Nd Ca

Computed at

2025-04-21 18:43:10

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: agm014174992).

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 agm014174992
data_agm014174992
_cell_length_a     21.16488
_cell_length_b     21.16488
_cell_length_c     21.16488
_cell_angle_alpha  10.27780
_cell_angle_beta   10.27780
_cell_angle_gamma  10.27780
_cell_volume       262.07915
_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 0.00000 0.00000 0.00000 1.00000
  La1 La 0.61541 0.61541 0.61541 1.00000
  La2 La 0.90358 0.90358 0.90358 1.00000
  La3 La 0.38459 0.38459 0.38459 1.00000
  La4 La 0.09642 0.09642 0.09642 1.00000
  Nd1 Nd 0.81058 0.81058 0.81058 1.00000
  Nd2 Nd 0.18942 0.18942 0.18942 1.00000
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