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Ac4Cd3N2

Alexandria ALEX

Alex-ID: agm005659161 · Space group: C2/m (#12)

Basic Information

Formula
Ac4Cd3N2
Alex-ID
agm005659161
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
278.48
ų
Cell a
4.1477
Å
Cell b
7.1312
Å
Cell c
10.2450
Å
α angle
105.44
°
β angle
90.00
°
γ angle
106.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4Cd3N2
Ac
4.00 · 44.4%
Cd
3.00 · 33.3%
N
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0512
eV/atom
Formation energy
-0.6944
eV/atom
Corrected total energy
-41.3594
eV
Raw total energy
-41.3593
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0456
eV
DOS at Fermi level
5.5790
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_1149_spg12

Decomposition

Ac2CdN AcCd2 AcN

Computed at

2023-06-27 19:08:37.836352

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: agm005659161).

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 agm005659161
data_agm005659161
_cell_length_a     4.14765
_cell_length_b     7.13119
_cell_length_c     10.24500
_cell_angle_alpha  105.43775
_cell_angle_beta   90.00000
_cell_angle_gamma  106.90649
_cell_volume       278.48024
_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
  Ac1 Ac 0.71464 0.42928 0.15521 1.00000
  Ac2 Ac 0.28536 0.57072 0.84479 1.00000
  Ac3 Ac 0.87109 0.74219 0.55676 1.00000
  Ac4 Ac 0.12891 0.25781 0.44324 1.00000
  Cd1 Cd 0.56447 0.12894 0.79750 1.00000
  Cd2 Cd 0.00000 0.00000 0.00000 1.00000
  Cd3 Cd 0.43553 0.87106 0.20250 1.00000
  N1 N 0.70596 0.41193 0.37804 1.00000
  N2 N 0.29404 0.58807 0.62196 1.00000
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