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NaTm(AlH3)2

Alexandria ALEX

Alex-ID: agm007462238 · Space group: C2/c (#15)

Basic Information

Formula
NaTm(AlH3)2
Alex-ID
agm007462238
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
219.57
ų
Cell a
6.2293
Å
Cell b
6.2293
Å
Cell c
6.1584
Å
α angle
79.44
°
β angle
79.44
°
γ angle
105.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaTm(AlH3)2
Na
2.00 · 10.0%
Tm
2.00 · 10.0%
Al
4.00 · 20.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1696
eV/atom
Formation energy
-0.2299
eV/atom
Corrected total energy
-70.0384
eV
Raw total energy
-70.0384
eV

Electronic Structure

Indirect band gap
0.3290
eV
Direct band gap
0.6598
eV
DOS at Fermi level
0.1410
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_573_spg15

Decomposition

Na5Al3H14 NaAlH4 TmH3 Al

Computed at

2024-02-08 23:25:37

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: agm007462238).

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 agm007462238
data_agm007462238
_cell_length_a     6.22930
_cell_length_b     6.22930
_cell_length_c     6.15840
_cell_angle_alpha  79.43661
_cell_angle_beta   79.43661
_cell_angle_gamma  105.41618
_cell_volume       219.57486
_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 0.56547 0.43453 0.25000 1.00000
  Na2 Na 0.43453 0.56547 0.75000 1.00000
  Tm1 Tm 0.19597 0.80403 0.25000 1.00000
  Tm2 Tm 0.80403 0.19597 0.75000 1.00000
  Al1 Al 0.94837 0.68184 0.84463 1.00000
  Al2 Al 0.31816 0.05163 0.65537 1.00000
  Al3 Al 0.05163 0.31816 0.15537 1.00000
  Al4 Al 0.68184 0.94837 0.34463 1.00000
  H1 H 0.57263 0.00124 0.11407 1.00000
  H2 H 0.99876 0.42737 0.38593 1.00000
  H3 H 0.42737 0.99876 0.88593 1.00000
  H4 H 0.00124 0.57263 0.61407 1.00000
  H5 H 0.83206 0.75805 0.29363 1.00000
  H6 H 0.24195 0.16794 0.20637 1.00000
  H7 H 0.16794 0.24195 0.70637 1.00000
  H8 H 0.75805 0.83206 0.79363 1.00000
  H9 H 0.43425 0.68746 0.40582 1.00000
  H10 H 0.31254 0.56575 0.09418 1.00000
  H11 H 0.56575 0.31254 0.59418 1.00000
  H12 H 0.68746 0.43425 0.90582 1.00000
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