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AcLa(MoN3)2

Alexandria ALEX

Alex-ID: agm017396453 · Space group: C2/c (#15)

Basic Information

Formula
AcLa(MoN3)2
Alex-ID
agm017396453
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
350.19
ų
Cell a
7.5588
Å
Cell b
7.5588
Å
Cell c
6.5167
Å
α angle
75.89
°
β angle
75.89
°
γ angle
86.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcLa(MoN3)2
Ac
2.00 · 10.0%
La
2.00 · 10.0%
Mo
4.00 · 20.0%
N
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0378
eV/atom
Formation energy
-1.0921
eV/atom
Corrected total energy
-178.6685
eV
Raw total energy
-178.6685
eV

Electronic Structure

Indirect band gap
2.0932
eV
Direct band gap
2.1820
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_13_spg15

Decomposition

AcLa(MoN3)2

Computed at

2024-11-08 02:46:58.972607

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: agm017396453).

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 agm017396453
data_agm017396453
_cell_length_a     7.55877
_cell_length_b     7.55877
_cell_length_c     6.51671
_cell_angle_alpha  75.88823
_cell_angle_beta   75.88823
_cell_angle_gamma  86.32614
_cell_volume       350.19403
_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 0.90545 0.09455 0.75000 1.00000
  Ac2 Ac 0.09455 0.90545 0.25000 1.00000
  La1 La 0.31265 0.68735 0.75000 1.00000
  La2 La 0.68735 0.31265 0.25000 1.00000
  Mo1 Mo 0.79619 0.62129 0.76127 1.00000
  Mo2 Mo 0.37871 0.20381 0.73873 1.00000
  Mo3 Mo 0.20381 0.37871 0.23873 1.00000
  Mo4 Mo 0.62129 0.79619 0.26127 1.00000
  N1 N 0.99955 0.76838 0.66204 1.00000
  N2 N 0.23162 0.00045 0.83796 1.00000
  N3 N 0.00045 0.23162 0.33796 1.00000
  N4 N 0.76838 0.99955 0.16204 1.00000
  N5 N 0.86455 0.39180 0.86142 1.00000
  N6 N 0.60820 0.13545 0.63858 1.00000
  N7 N 0.13545 0.60820 0.13858 1.00000
  N8 N 0.39180 0.86455 0.36142 1.00000
  N9 N 0.66880 0.64237 0.52331 1.00000
  N10 N 0.35763 0.33120 0.97669 1.00000
  N11 N 0.33120 0.35763 0.47669 1.00000
  N12 N 0.64237 0.66880 0.02331 1.00000
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