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NaPm2TlH8

Alexandria ALEX

Alex-ID: agm090100993 · Space group: C2/m (#12)

Basic Information

Formula
NaPm2TlH8
Alex-ID
agm090100993
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
167.15
ų
Cell a
7.4098
Å
Cell b
7.4098
Å
Cell c
6.3361
Å
α angle
88.32
°
β angle
91.68
°
γ angle
151.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaPm2TlH8
Na
1.00 · 8.3%
Pm
2.00 · 16.7%
Tl
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1389
eV/atom
Formation energy
-0.3598
eV/atom
Corrected total energy
-43.4223
eV
Raw total energy
-43.4223
eV

Electronic Structure

Indirect band gap
1.1038
eV
Direct band gap
1.3621
eV
DOS at Fermi level
-0.0022
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_295_spg2

Decomposition

NaH7 PmH3 NaH Tl

Computed at

2025-05-27 08:12:28

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: agm090100993).

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 agm090100993
data_agm090100993
_cell_length_a     7.40983
_cell_length_b     7.40983
_cell_length_c     6.33611
_cell_angle_alpha  88.32192
_cell_angle_beta   91.67808
_cell_angle_gamma  151.27008
_cell_volume       167.14714
_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 0.50000 0.50000 0.00000 1.00000
  Pm1 Pm 0.20289 0.79711 0.25168 1.00000
  Pm2 Pm 0.79711 0.20289 0.74832 1.00000
  Tl1 Tl 0.00000 0.00000 0.50000 1.00000
  H1 H 0.93903 0.06097 0.86272 1.00000
  H2 H 0.06097 0.93903 0.13728 1.00000
  H3 H 0.20796 0.79204 0.61786 1.00000
  H4 H 0.79204 0.20796 0.38214 1.00000
  H5 H 0.62212 0.37788 0.36919 1.00000
  H6 H 0.37788 0.62212 0.63081 1.00000
  H7 H 0.68922 0.31078 0.01316 1.00000
  H8 H 0.31078 0.68922 0.98684 1.00000
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