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LaPm(Ni2H3)2

Alexandria ALEX

Alex-ID: agm004917543 · Space group: P6/mmm (#191)

Basic Information

Formula
LaPm(Ni2H3)2
Alex-ID
agm004917543
Elements
4
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
126.99
ų
Cell a
4.5588
Å
Cell b
4.5588
Å
Cell c
7.0555
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPm(Ni2H3)2
La
1.00 · 8.3%
Pm
1.00 · 8.3%
Ni
4.00 · 33.3%
H
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1093
eV/atom
Formation energy
-0.3937
eV/atom
Corrected total energy
-56.9761
eV
Raw total energy
-56.9761
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9209
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D6_58_spg191

Decomposition

LaNiH4 PmNiH4 PmNi5

Computed at

2022-07-01 07:55:49.827997

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: agm004917543).

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 agm004917543
data_agm004917543
_cell_length_a     4.55882
_cell_length_b     4.55882
_cell_length_c     7.05546
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       126.98719
_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 0.00000 0.00000 0.50000 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.66667 0.33333 0.19422 1.00000
  Ni2 Ni 0.33333 0.66667 0.19422 1.00000
  Ni3 Ni 0.33333 0.66667 0.80578 1.00000
  Ni4 Ni 0.66667 0.33333 0.80578 1.00000
  H1 H 0.50000 0.50000 0.32802 1.00000
  H2 H 0.50000 0.50000 0.67198 1.00000
  H3 H 0.50000 0.00000 0.32802 1.00000
  H4 H 0.00000 0.50000 0.32802 1.00000
  H5 H 0.50000 0.00000 0.67198 1.00000
  H6 H 0.00000 0.50000 0.67198 1.00000
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