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NaPm(H3Au)2

Alexandria ALEX

Alex-ID: agm007690911 · Space group: P1 (#1)

Basic Information

Formula
NaPm(H3Au)2
Alex-ID
agm007690911
Elements
4
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
131.89
ų
Cell a
4.6149
Å
Cell b
4.9069
Å
Cell c
7.3713
Å
α angle
66.07
°
β angle
70.47
°
γ angle
61.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaPm(H3Au)2
Na
1.00 · 10.0%
Pm
1.00 · 10.0%
H
6.00 · 60.0%
Au
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1317
eV/atom
Formation energy
-0.2589
eV/atom
Corrected total energy
-34.6523
eV
Raw total energy
-34.6522
eV

Electronic Structure

Indirect band gap
0.2665
eV
Direct band gap
0.5099
eV
DOS at Fermi level
0.6596
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_17_spg2

Decomposition

PmH3 PmAu3 NaH6Au NaAu2

Computed at

2025-05-27 04:03:15

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: agm007690911).

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 agm007690911
data_agm007690911
_cell_length_a     4.61489
_cell_length_b     4.90687
_cell_length_c     7.37134
_cell_angle_alpha  66.07070
_cell_angle_beta   70.46516
_cell_angle_gamma  61.39390
_cell_volume       131.89009
_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 0.49011 0.53470 0.45971 1.00000
  Pm1 Pm 0.95268 0.04590 0.99132 1.00000
  H1 H 0.45027 0.56732 0.92566 1.00000
  H2 H 0.01491 0.44304 0.66749 1.00000
  H3 H 0.41090 0.95244 0.13592 1.00000
  H4 H 0.63959 0.12591 0.29960 1.00000
  H5 H 0.97598 0.61462 0.29460 1.00000
  H6 H 0.56686 0.14304 0.77761 1.00000
  Au1 Au 0.76202 0.78141 0.73693 1.00000
  Au2 Au 0.23668 0.29162 0.21116 1.00000
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