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CaCo2AsN

Alexandria ALEX

Alex-ID: agm005009727 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
CaCo2AsN
Alex-ID
agm005009727
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
136.04
ų
Cell a
3.7010
Å
Cell b
5.7476
Å
Cell c
6.7549
Å
α angle
90.00
°
β angle
90.00
°
γ angle
108.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaCo2AsN
Ca
2.00 · 20.0%
Co
4.00 · 40.0%
As
2.00 · 20.0%
N
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6541
eV/atom
Corrected total energy
-64.1714
eV
Raw total energy
-64.1714
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0139
eV
DOS at Fermi level
7.5696
Total magnetisation
0.8690
μB

Additional Information

Prototype ID

ABCD2_1558_spg63

Decomposition

CaCo2AsN

Computed at

2022-07-04 18:11:58.166852

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: agm005009727).

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 agm005009727
data_agm005009727
_cell_length_a     3.70095
_cell_length_b     5.74759
_cell_length_c     6.75491
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  108.78130
_cell_volume       136.03677
_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 0.45763 0.91526 0.75000 1.00000
  Ca2 Ca 0.54237 0.08474 0.25000 1.00000
  Co1 Co 0.15770 0.31540 0.94684 1.00000
  Co2 Co 0.84230 0.68460 0.05316 1.00000
  Co3 Co 0.15770 0.31540 0.55316 1.00000
  Co4 Co 0.84230 0.68460 0.44684 1.00000
  As1 As 0.73149 0.46298 0.75000 1.00000
  As2 As 0.26851 0.53702 0.25000 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
  N2 N 0.00000 0.00000 0.50000 1.00000
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