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La2Ni4As2H

Alexandria ALEX

Alex-ID: agm006432405 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
La2Ni4As2H
Alex-ID
agm006432405
Elements
4
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
159.46
ų
Cell a
4.6410
Å
Cell b
5.6187
Å
Cell c
6.2633
Å
α angle
94.31
°
β angle
96.45
°
γ angle
99.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Ni4As2H
La
2.00 · 22.2%
Ni
4.00 · 44.4%
As
2.00 · 22.2%
H
1.00 · 11.1%

Energy & Stability

Energy above hull
0.3176
eV/atom
Formation energy
-0.4671
eV/atom
Corrected total energy
-49.7333
eV
Raw total energy
-49.7333
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9495
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_241_spg12

Decomposition

LaNiAs LaNiAsH Ni

Computed at

2024-05-29 10:39:37.318657

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: agm006432405).

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 agm006432405
data_agm006432405
_cell_length_a     4.64095
_cell_length_b     5.61867
_cell_length_c     6.26328
_cell_angle_alpha  94.31055
_cell_angle_beta   96.45232
_cell_angle_gamma  99.23299
_cell_volume       159.45927
_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 0.78467 0.27926 0.70890 1.00000
  La2 La 0.21533 0.72074 0.29110 1.00000
  Ni1 Ni 0.30471 0.10103 0.91333 1.00000
  Ni2 Ni 0.90298 0.79330 0.72810 1.00000
  Ni3 Ni 0.69529 0.89897 0.08667 1.00000
  Ni4 Ni 0.09702 0.20670 0.27190 1.00000
  As1 As 0.39453 0.70723 0.77607 1.00000
  As2 As 0.60547 0.29277 0.22393 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
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