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AcCdN

Alexandria ALEX

Alex-ID: agm079102405 · Space group: P4/nmm (#129)

Basic Information

Formula
AcCdN
Alex-ID
agm079102405
Elements
3
Sites
6
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
130.00
ų
Cell a
3.9250
Å
Cell b
3.9251
Å
Cell c
8.4383
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcCdN
Ac
2.00 · 33.3%
Cd
2.00 · 33.3%
N
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0163
eV/atom
Formation energy
-0.8379
eV/atom
Corrected total energy
-30.9966
eV
Raw total energy
-30.9966
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1584
eV
DOS at Fermi level
1.2945
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_13062_spg2

Decomposition

Cd AcN

Computed at

2025-01-09 19:14:56

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: agm079102405).

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 agm079102405
data_agm079102405
_cell_length_a     3.92502
_cell_length_b     3.92513
_cell_length_c     8.43834
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00046
_cell_angle_gamma  90.00000
_cell_volume       130.00293
_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 0.24995 0.75000 0.65814 1.00000
  Ac2 Ac 0.75005 0.25000 0.34186 1.00000
  Cd1 Cd 0.25002 0.75000 0.07458 1.00000
  Cd2 Cd 0.74998 0.25000 0.92542 1.00000
  N1 N 0.75026 0.25000 0.63853 1.00000
  N2 N 0.24974 0.75000 0.36147 1.00000
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