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Na2PmInH8

Alexandria ALEX

Alex-ID: agm007259996 · Space group: P2/m (#10)

Basic Information

Formula
Na2PmInH8
Alex-ID
agm007259996
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
135.15
ų
Cell a
3.7320
Å
Cell b
5.8712
Å
Cell c
6.4140
Å
α angle
90.23
°
β angle
74.08
°
γ angle
90.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2PmInH8
Na
2.00 · 16.7%
Pm
1.00 · 8.3%
In
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1432
eV/atom
Formation energy
-0.1890
eV/atom
Corrected total energy
-38.3443
eV
Raw total energy
-38.3443
eV

Electronic Structure

Indirect band gap
0.6556
eV
Direct band gap
1.6578
eV
DOS at Fermi level
-0.0082
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_313_spg2

Decomposition

NaH7 PmH3 NaH In

Computed at

2024-02-09 01:04:18

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: agm007259996).

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 agm007259996
data_agm007259996
_cell_length_a     3.73195
_cell_length_b     5.87116
_cell_length_c     6.41399
_cell_angle_alpha  90.23413
_cell_angle_beta   74.08112
_cell_angle_gamma  90.03511
_cell_volume       135.14569
_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 0.38150 0.50073 0.76598 1.00000
  Na2 Na 0.61834 0.49922 0.23471 1.00000
  Pm1 Pm 0.00018 0.00001 0.50039 1.00000
  In1 In 0.00022 0.99998 0.00018 1.00000
  H1 H 0.60276 0.99918 0.25323 1.00000
  H2 H 0.84688 0.24644 0.82431 1.00000
  H3 H 0.15290 0.24521 0.17732 1.00000
  H4 H 0.39695 0.00086 0.74664 1.00000
  H5 H 0.15358 0.75307 0.17487 1.00000
  H6 H 0.84745 0.75529 0.82194 1.00000
  H7 H 0.49984 0.25098 0.50032 1.00000
  H8 H 0.49941 0.74898 0.50010 1.00000
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