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La2PmH2

Alexandria ALEX

Alex-ID: agm005890561 · Space group: P6_3/mmc (#194)

Basic Information

Formula
La2PmH2
Alex-ID
agm005890561
Elements
3
Sites
10
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
219.71
ų
Cell a
3.7703
Å
Cell b
3.7703
Å
Cell c
17.8469
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2PmH2
La
4.00 · 40.0%
Pm
2.00 · 20.0%
H
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1324
eV/atom
Formation energy
-0.3139
eV/atom
Corrected total energy
-45.3094
eV
Raw total energy
-45.3094
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0246
eV
DOS at Fermi level
8.2971
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_104_spg194

Decomposition

La7Pm LaPm3H8

Computed at

2023-07-09 21:56:34.373872

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: agm005890561).

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 agm005890561
data_agm005890561
_cell_length_a     3.77032
_cell_length_b     3.77032
_cell_length_c     17.84690
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00001
_cell_volume       219.71019
_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 0.33333 0.66667 0.58642 1.00000
  La2 La 0.66667 0.33333 0.08642 1.00000
  La3 La 0.66667 0.33333 0.41358 1.00000
  La4 La 0.33333 0.66667 0.91358 1.00000
  Pm1 Pm 0.33333 0.66667 0.25000 1.00000
  Pm2 Pm 0.66667 0.33333 0.75000 1.00000
  H1 H 0.00000 0.00000 0.17303 1.00000
  H2 H 0.00000 0.00000 0.67303 1.00000
  H3 H 0.00000 0.00000 0.82697 1.00000
  H4 H 0.00000 0.00000 0.32697 1.00000
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