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LaCdNi17

Alexandria ALEX

Alex-ID: agm005754915 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
LaCdNi17
Alex-ID
agm005754915
Elements
3
Sites
19
Space group
R3m (#160)
Crystal system
trigonal
Volume
240.55
ų
Cell a
6.2619
Å
Cell b
6.2619
Å
Cell c
6.2619
Å
α angle
83.07
°
β angle
83.07
°
γ angle
83.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaCdNi17
La
1.00 · 5.3%
Cd
1.00 · 5.3%
Ni
17.00 · 89.5%

Energy & Stability

Energy above hull
0.0654
eV/atom
Formation energy
-0.0248
eV/atom
Corrected total energy
-104.6480
eV
Raw total energy
-104.6480
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
27.2841
Total magnetisation
8.0938
μB

Additional Information

Prototype ID

ABC17_0_spg160

Decomposition

Cd3Ni Ni LaNi5

Computed at

2023-07-11 17:31:52.404796

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: agm005754915).

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 agm005754915
data_agm005754915
_cell_length_a     6.26186
_cell_length_b     6.26186
_cell_length_c     6.26186
_cell_angle_alpha  83.07070
_cell_angle_beta   83.07071
_cell_angle_gamma  83.07069
_cell_volume       240.55335
_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
  La1 La 0.65539 0.65539 0.65539 1.00000
  Cd1 Cd 0.34324 0.34324 0.34324 1.00000
  Ni1 Ni 0.29107 0.00165 0.70694 1.00000
  Ni2 Ni 0.70694 0.29107 0.00165 1.00000
  Ni3 Ni 0.00165 0.70694 0.29107 1.00000
  Ni4 Ni 0.29107 0.70694 0.00165 1.00000
  Ni5 Ni 0.00165 0.29107 0.70694 1.00000
  Ni6 Ni 0.70694 0.00165 0.29107 1.00000
  Ni7 Ni 0.34161 0.85660 0.34161 1.00000
  Ni8 Ni 0.34161 0.34161 0.85660 1.00000
  Ni9 Ni 0.85660 0.34161 0.34161 1.00000
  Ni10 Ni 0.65025 0.15698 0.65025 1.00000
  Ni11 Ni 0.65025 0.65025 0.15698 1.00000
  Ni12 Ni 0.15698 0.65025 0.65025 1.00000
  Ni13 Ni 0.99817 0.50309 0.99817 1.00000
  Ni14 Ni 0.99817 0.99817 0.50309 1.00000
  Ni15 Ni 0.50309 0.99817 0.99817 1.00000
  Ni16 Ni 0.90368 0.90368 0.90368 1.00000
  Ni17 Ni 0.10166 0.10166 0.10166 1.00000
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