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Ca(NbAs2)2

Alexandria ALEX

Alex-ID: agm096477448 · Space group: P2/m (#10)

Basic Information

Formula
Ca(NbAs2)2
Alex-ID
agm096477448
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
160.34
ų
Cell a
3.6549
Å
Cell b
5.5890
Å
Cell c
7.8502
Å
α angle
89.23
°
β angle
89.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(NbAs2)2
Ca
1.00 · 14.3%
Nb
2.00 · 28.6%
As
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1834
eV/atom
Formation energy
-0.5600
eV/atom
Corrected total energy
-44.6594
eV
Raw total energy
-44.6594
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1208
eV
DOS at Fermi level
1.9184
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_179_spg10

Decomposition

NbAs2 NbAs CaAs

Computed at

2025-04-10 15:05:04

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: agm096477448).

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 agm096477448
data_agm096477448
_cell_length_a     3.65485
_cell_length_b     5.58897
_cell_length_c     7.85020
_cell_angle_alpha  89.23402
_cell_angle_beta   89.99434
_cell_angle_gamma  89.99739
_cell_volume       160.34067
_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 0.99997 0.99999 0.50000 1.00000
  Nb1 Nb 0.99999 0.00001 0.00000 1.00000
  Nb2 Nb 0.49999 0.50000 1.00000 1.00000
  As1 As 0.50004 0.84837 0.77799 1.00000
  As2 As 0.00011 0.35869 0.77658 1.00000
  As3 As 0.99997 0.64132 0.22341 1.00000
  As4 As 0.49993 0.15163 0.22201 1.00000
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