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La2HfVN5

Alexandria ALEX

Alex-ID: agm005164099 · Space group: Cmc2_1 (#36)

Basic Information

Formula
La2HfVN5
Alex-ID
agm005164099
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
260.15
ų
Cell a
3.3984
Å
Cell b
7.3476
Å
Cell c
10.7086
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2HfVN5
La
4.00 · 22.2%
Hf
2.00 · 11.1%
V
2.00 · 11.1%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0238
eV/atom
Formation energy
-1.5908
eV/atom
Corrected total energy
-166.0130
eV
Raw total energy
-166.0129
eV

Electronic Structure

Indirect band gap
0.9879
eV
Direct band gap
1.0443
eV
DOS at Fermi level
-0.0059
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_217_spg36

Decomposition

LaN2 La3(VN3)2 LaHf4N6

Computed at

2023-01-17 01:11:07.246297

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: agm005164099).

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 agm005164099
data_agm005164099
_cell_length_a     3.39841
_cell_length_b     7.34763
_cell_length_c     10.70860
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.37121
_cell_volume       260.14821
_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 0.86349 0.72698 0.82857 1.00000
  La2 La 0.11375 0.22749 0.67322 1.00000
  La3 La 0.13651 0.27302 0.32857 1.00000
  La4 La 0.88625 0.77251 0.17322 1.00000
  Hf1 Hf 0.79683 0.59367 0.53382 1.00000
  Hf2 Hf 0.20317 0.40633 0.03382 1.00000
  V1 V 0.55026 0.10052 0.93256 1.00000
  V2 V 0.44974 0.89948 0.43256 1.00000
  N1 N 0.34456 0.68912 0.00885 1.00000
  N2 N 0.67285 0.34570 0.88985 1.00000
  N3 N 0.49454 0.98907 0.78700 1.00000
  N4 N 0.29228 0.58455 0.66073 1.00000
  N5 N 0.96443 0.92887 0.50937 1.00000
  N6 N 0.65544 0.31088 0.50885 1.00000
  N7 N 0.32715 0.65430 0.38985 1.00000
  N8 N 0.50546 0.01093 0.28700 1.00000
  N9 N 0.70772 0.41545 0.16073 1.00000
  N10 N 0.03557 0.07113 0.00937 1.00000
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