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Ca3Ac3Ni4

Alexandria ALEX

Alex-ID: agm005686985 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
Ca3Ac3Ni4
Alex-ID
agm005686985
Elements
3
Sites
10
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
266.96
ų
Cell a
4.2588
Å
Cell b
7.9187
Å
Cell c
7.9187
Å
α angle
91.53
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Ac3Ni4
Ca
3.00 · 30.0%
Ac
3.00 · 30.0%
Ni
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0453
eV/atom
Formation energy
-0.1565
eV/atom
Corrected total energy
-43.0318
eV
Raw total energy
-43.0318
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8469
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C4_23_spg38

Decomposition

AcNi Ca2Ni Ca

Computed at

2023-06-29 08:26:19.239061

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: agm005686985).

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 agm005686985
data_agm005686985
_cell_length_a     4.25883
_cell_length_b     7.91869
_cell_length_c     7.91869
_cell_angle_alpha  91.52876
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       266.95810
_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 0.48766 0.99173 1.00000
  Ca2 Ca 0.00000 0.00827 0.51234 1.00000
  Ca3 Ca 0.50000 0.16772 0.83228 1.00000
  Ac1 Ac 0.50000 0.83316 0.16684 1.00000
  Ac2 Ac 0.50000 0.32881 0.32832 1.00000
  Ac3 Ac 0.50000 0.67168 0.67119 1.00000
  Ni1 Ni 0.00000 0.61499 0.38501 1.00000
  Ni2 Ni 0.00000 0.39491 0.60509 1.00000
  Ni3 Ni 0.00000 0.88457 0.89177 1.00000
  Ni4 Ni 0.00000 0.10823 0.11543 1.00000
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