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NaHPb

Alexandria ALEX

Alex-ID: agm091777553 · Space group: Cmce (#64)

Basic Information

Formula
NaHPb
Alex-ID
agm091777553
Elements
3
Sites
12
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
247.71
ų
Cell a
7.0324
Å
Cell b
5.6386
Å
Cell c
7.1537
Å
α angle
90.00
°
β angle
119.16
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaHPb
Na
4.00 · 33.3%
H
4.00 · 33.3%
Pb
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1071
eV/atom
Formation energy
-0.0732
eV/atom
Corrected total energy
-33.9472
eV
Raw total energy
-33.9472
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.4559
eV
DOS at Fermi level
1.3797
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_26_spg64

Decomposition

NaH7 NaPb3 NaH

Computed at

2025-05-27 12:40:57

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: agm091777553).

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 agm091777553
data_agm091777553
_cell_length_a     7.03237
_cell_length_b     5.63861
_cell_length_c     7.15370
_cell_angle_alpha  90.00000
_cell_angle_beta   119.16042
_cell_angle_gamma  90.00000
_cell_volume       247.71224
_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
  Na1 Na 0.07761 0.75051 0.15242 1.00000
  Na2 Na 0.92239 0.24949 0.84758 1.00000
  Na3 Na 0.42239 0.25051 0.84758 1.00000
  Na4 Na 0.57761 0.74949 0.15242 1.00000
  H1 H 0.29321 0.46963 0.08433 1.00000
  H2 H 0.70679 0.53037 0.91567 1.00000
  H3 H 0.20679 0.96963 0.91567 1.00000
  H4 H 0.79321 0.03037 0.08433 1.00000
  Pb1 Pb 0.92524 0.23480 0.35114 1.00000
  Pb2 Pb 0.07476 0.76520 0.64886 1.00000
  Pb3 Pb 0.57476 0.73480 0.64886 1.00000
  Pb4 Pb 0.42524 0.26520 0.35114 1.00000
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