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La2HfMoN5

Alexandria ALEX

Alex-ID: agm005163353 · Space group: Cmc2_1 (#36)

Basic Information

Formula
La2HfMoN5
Alex-ID
agm005163353
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
255.48
ų
Cell a
3.4519
Å
Cell b
7.0746
Å
Cell c
10.7876
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2HfMoN5
La
4.00 · 22.2%
Hf
2.00 · 11.1%
Mo
2.00 · 11.1%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0648
eV/atom
Formation energy
-1.4177
eV/atom
Corrected total energy
-166.3220
eV
Raw total energy
-166.3220
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
7.2009
Total magnetisation
-0.0043
μB

Additional Information

Prototype ID

ABC2D5_216_spg36

Decomposition

La3(MoN3)2 La3MoN5 LaHf4N6 LaMoN3

Computed at

2023-01-16 20:32:11.200420

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: agm005163353).

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 agm005163353
data_agm005163353
_cell_length_a     3.45192
_cell_length_b     7.07458
_cell_length_c     10.78762
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.12077
_cell_volume       255.48294
_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
  La1 La 0.85253 0.70505 0.79963 1.00000
  La2 La 0.11067 0.22134 0.68614 1.00000
  La3 La 0.14747 0.29495 0.29963 1.00000
  La4 La 0.88933 0.77866 0.18614 1.00000
  Hf1 Hf 0.78473 0.56946 0.51194 1.00000
  Hf2 Hf 0.21527 0.43054 0.01194 1.00000
  Mo1 Mo 0.52741 0.05483 0.95653 1.00000
  Mo2 Mo 0.47259 0.94517 0.45653 1.00000
  N1 N 0.36954 0.73908 0.00196 1.00000
  N2 N 0.68116 0.36231 0.88785 1.00000
  N3 N 0.49151 0.98302 0.79115 1.00000
  N4 N 0.28207 0.56415 0.65061 1.00000
  N5 N 0.95297 0.90593 0.53817 1.00000
  N6 N 0.63046 0.26092 0.50196 1.00000
  N7 N 0.31884 0.63769 0.38785 1.00000
  N8 N 0.50849 0.01698 0.29115 1.00000
  N9 N 0.71793 0.43585 0.15061 1.00000
  N10 N 0.04703 0.09407 0.03817 1.00000
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