Navigation

HEAS Data Platform · Materials Science Database

Ca3DyNi8

Alexandria ALEX

Alex-ID: agm005985508 · Space group: R3m (#160)

Basic Information

Formula
Ca3DyNi8
Alex-ID
agm005985508
Elements
3
Sites
12
Space group
R3m (#160)
Crystal system
trigonal
Volume
185.44
ų
Cell a
5.0840
Å
Cell b
5.0840
Å
Cell c
8.7888
Å
α angle
73.19
°
β angle
73.19
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3DyNi8
Ca
3.00 · 25.0%
Dy
1.00 · 8.3%
Ni
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0066
eV/atom
Formation energy
-0.2513
eV/atom
Corrected total energy
-59.8964
eV
Raw total energy
-59.8964
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.4594
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB3C8_29_spg160

Decomposition

Ca2Ni Dy2Ni7 CaNi2

Computed at

2023-09-07 18:46:51.318338

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: agm005985508).

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 agm005985508
data_agm005985508
_cell_length_a     5.08405
_cell_length_b     5.08405
_cell_length_c     8.78884
_cell_angle_alpha  73.18794
_cell_angle_beta   73.18794
_cell_angle_gamma  60.00000
_cell_volume       185.43853
_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 0.37410 0.37410 0.87770 1.00000
  Ca2 Ca 0.00213 0.00213 0.99362 1.00000
  Ca3 Ca 0.49784 0.49784 0.50648 1.00000
  Dy1 Dy 0.87579 0.87579 0.37263 1.00000
  Ni1 Ni 0.93316 0.43753 0.19178 1.00000
  Ni2 Ni 0.44223 0.93725 0.68327 1.00000
  Ni3 Ni 0.43753 0.43753 0.19178 1.00000
  Ni4 Ni 0.93725 0.93725 0.68327 1.00000
  Ni5 Ni 0.18764 0.18764 0.43709 1.00000
  Ni6 Ni 0.68756 0.68756 0.93733 1.00000
  Ni7 Ni 0.43753 0.93316 0.19178 1.00000
  Ni8 Ni 0.93725 0.44223 0.68327 1.00000
Get direct link