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AcLaCeN3

Alexandria ALEX

Alex-ID: agm005037862 · Space group: P2_1/m (#11)

Basic Information

Formula
AcLaCeN3
Alex-ID
agm005037862
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
221.97
ų
Cell a
3.7179
Å
Cell b
6.3799
Å
Cell c
9.5619
Å
α angle
101.85
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcLaCeN3
Ac
2.00 · 16.7%
La
2.00 · 16.7%
Ce
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0839
eV/atom
Formation energy
-1.4189
eV/atom
Corrected total energy
-94.6809
eV
Raw total energy
-94.6809
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0315
eV
DOS at Fermi level
6.6040
Total magnetisation
1.8769
μB

Additional Information

Prototype ID

ABCD3_407_spg11

Decomposition

LaCeN2 AcN

Computed at

2022-07-07 02:20:55.986407

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: agm005037862).

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 agm005037862
data_agm005037862
_cell_length_a     3.71794
_cell_length_b     6.37991
_cell_length_c     9.56194
_cell_angle_alpha  101.85296
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       221.97415
_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 0.75000 0.65824 0.69506 1.00000
  Ac2 Ac 0.25000 0.34176 0.30494 1.00000
  La1 La 0.25000 0.76670 0.04539 1.00000
  La2 La 0.75000 0.23330 0.95461 1.00000
  Ce1 Ce 0.25000 0.14392 0.64487 1.00000
  Ce2 Ce 0.75000 0.85608 0.35513 1.00000
  N1 N 0.25000 0.76294 0.48468 1.00000
  N2 N 0.75000 0.04081 0.16048 1.00000
  N3 N 0.75000 0.54845 0.17379 1.00000
  N4 N 0.75000 0.23706 0.51532 1.00000
  N5 N 0.25000 0.45155 0.82621 1.00000
  N6 N 0.25000 0.95919 0.83952 1.00000
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