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Ca8AlN4

Alexandria ALEX

Alex-ID: agm097659345 · Space group: Cm (#8)

Basic Information

Formula
Ca8AlN4
Alex-ID
agm097659345
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
303.39
ų
Cell a
3.5107
Å
Cell b
10.2796
Å
Cell c
11.1402
Å
α angle
50.44
°
β angle
99.10
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca8AlN4
Ca
8.00 · 61.5%
Al
1.00 · 7.7%
N
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1498
eV/atom
Formation energy
-0.7091
eV/atom
Corrected total energy
-60.7907
eV
Raw total energy
-60.7907
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9100
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1643_spg8

Decomposition

Ca3Al3N5 Ca8Al3 Ca2N

Computed at

2025-06-17 13:55:33

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: agm097659345).

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 agm097659345
data_agm097659345
_cell_length_a     3.51070
_cell_length_b     10.27961
_cell_length_c     11.14023
_cell_angle_alpha  50.44189
_cell_angle_beta   99.09586
_cell_angle_gamma  90.01900
_cell_volume       303.39308
_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 0.55306 0.52982 0.95234 1.00000
  Ca2 Ca 0.72645 0.68933 0.30044 1.00000
  Ca3 Ca 0.40998 0.54746 0.66687 1.00000
  Ca4 Ca 0.87024 0.89991 0.58295 1.00000
  Ca5 Ca 0.17148 0.08906 0.18686 1.00000
  Ca6 Ca 0.22297 0.41873 0.29308 1.00000
  Ca7 Ca 0.89381 0.28019 0.63478 1.00000
  Ca8 Ca 0.06242 0.80914 0.97155 1.00000
  Al1 Al 0.56218 0.07454 0.96956 1.00000
  N1 N 0.11493 0.95645 0.07494 1.00000
  N2 N 0.63659 0.60674 0.12015 1.00000
  N3 N 0.31538 0.48143 0.47827 1.00000
  N4 N 0.96050 0.61721 0.76820 1.00000
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