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HEAS Data Platform · Materials Science Database

CaNi5As3

Alexandria ALEX

Alex-ID: agm005950320 · Space group: Cmcm (#63)

Basic Information

Formula
CaNi5As3
Alex-ID
agm005950320
Elements
3
Sites
18
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
269.02
ų
Cell a
3.7213
Å
Cell b
6.3954
Å
Cell c
11.8146
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaNi5As3
Ca
2.00 · 11.1%
Ni
10.00 · 55.6%
As
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5056
eV/atom
Corrected total energy
-98.8405
eV
Raw total energy
-98.8405
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.8287
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_360_spg63

Decomposition

CaNi5As3

Computed at

2023-07-31 18:33:27.307651

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: agm005950320).

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 agm005950320
data_agm005950320
_cell_length_a     3.72134
_cell_length_b     6.39541
_cell_length_c     11.81459
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.91415
_cell_volume       269.01815
_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 0.83820 0.67641 0.75000 1.00000
  Ca2 Ca 0.16180 0.32359 0.25000 1.00000
  Ni1 Ni 0.80564 0.61128 0.43245 1.00000
  Ni2 Ni 0.19436 0.38872 0.93245 1.00000
  Ni3 Ni 0.00000 0.00000 0.50000 1.00000
  Ni4 Ni 0.00000 0.00000 0.00000 1.00000
  Ni5 Ni 0.45182 0.90364 0.14456 1.00000
  Ni6 Ni 0.54818 0.09636 0.85544 1.00000
  Ni7 Ni 0.54818 0.09636 0.64456 1.00000
  Ni8 Ni 0.80564 0.61128 0.06755 1.00000
  Ni9 Ni 0.19436 0.38872 0.56755 1.00000
  Ni10 Ni 0.45182 0.90364 0.35544 1.00000
  As1 As 0.37915 0.75830 0.95551 1.00000
  As2 As 0.88521 0.77042 0.25000 1.00000
  As3 As 0.37915 0.75830 0.54449 1.00000
  As4 As 0.62085 0.24170 0.45551 1.00000
  As5 As 0.11479 0.22958 0.75000 1.00000
  As6 As 0.62085 0.24170 0.04449 1.00000
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