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Ca4SbAsN

Alexandria ALEX

Alex-ID: agm005058239 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Ca4SbAsN
Alex-ID
agm005058239
Elements
4
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
351.78
ų
Cell a
6.6916
Å
Cell b
6.6991
Å
Cell c
8.5309
Å
α angle
90.00
°
β angle
113.09
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4SbAsN
Ca
8.00 · 57.1%
Sb
2.00 · 14.3%
As
2.00 · 14.3%
N
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0886
eV/atom
Formation energy
-1.0625
eV/atom
Corrected total energy
-64.3404
eV
Raw total energy
-64.3404
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.4970
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_44_spg63

Decomposition

Ca3SbN CaAs

Computed at

2022-07-15 17:54:04.109488

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: agm005058239).

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 agm005058239
data_agm005058239
_cell_length_a     6.69162
_cell_length_b     6.69910
_cell_length_c     8.53087
_cell_angle_alpha  90.00000
_cell_angle_beta   113.09148
_cell_angle_gamma  90.00000
_cell_volume       351.78087
_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 0.91661 0.25000 0.83323 1.00000
  Ca2 Ca 0.40750 0.75000 0.81500 1.00000
  Ca3 Ca 0.08339 0.75000 0.16677 1.00000
  Ca4 Ca 0.59250 0.25000 0.18500 1.00000
  Ca5 Ca 0.50000 0.50000 0.50000 1.00000
  Ca6 Ca 0.00000 0.00000 0.50000 1.00000
  Ca7 Ca 0.50000 0.00000 0.50000 1.00000
  Ca8 Ca 0.00000 0.50000 0.50000 1.00000
  Sb1 Sb 0.60705 0.75000 0.21410 1.00000
  Sb2 Sb 0.39295 0.25000 0.78590 1.00000
  As1 As 0.11430 0.25000 0.22861 1.00000
  As2 As 0.88570 0.75000 0.77139 1.00000
  N1 N 0.24966 0.75000 0.49932 1.00000
  N2 N 0.75034 0.25000 0.50068 1.00000
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