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Ca8LaNd3

Alexandria ALEX

Alex-ID: agm012912650 · Space group: P1 (#1)

Basic Information

Formula
Ca8LaNd3
Alex-ID
agm012912650
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
469.49
ų
Cell a
7.2338
Å
Cell b
7.6487
Å
Cell c
11.9612
Å
α angle
130.70
°
β angle
91.45
°
γ angle
104.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca8LaNd3
Ca
8.00 · 66.7%
La
1.00 · 8.3%
Nd
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0721
eV/atom
Formation energy
0.0706
eV/atom
Corrected total energy
-34.4135
eV
Raw total energy
-34.4135
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0313
eV
DOS at Fermi level
18.4788
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C8_585_spg1

Decomposition

La3Nd5 Ca Nd

Computed at

2024-06-24 11:41:58.927259

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: agm012912650).

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 agm012912650
data_agm012912650
_cell_length_a     7.23376
_cell_length_b     7.64872
_cell_length_c     11.96125
_cell_angle_alpha  130.69609
_cell_angle_beta   91.45165
_cell_angle_gamma  104.49761
_cell_volume       469.48601
_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 0.55475 0.07568 0.80628 1.00000
  Ca2 Ca 0.88158 0.73589 0.13879 1.00000
  Ca3 Ca 0.22318 0.40576 0.47196 1.00000
  Ca4 Ca 0.88613 0.24418 0.13818 1.00000
  Ca5 Ca 0.11524 0.76229 0.85794 1.00000
  Ca6 Ca 0.78107 0.60036 0.52302 1.00000
  Ca7 Ca 0.44355 0.92749 0.18830 1.00000
  Ca8 Ca 0.12040 0.26765 0.85526 1.00000
  La1 La 0.75947 0.09269 0.52576 1.00000
  Nd1 Nd 0.43374 0.45460 0.20706 1.00000
  Nd2 Nd 0.23577 0.91203 0.47015 1.00000
  Nd3 Nd 0.56684 0.54828 0.78696 1.00000
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