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Na2Ac2H5

Alexandria ALEX

Alex-ID: agm007138274 · Space group: Imma (#74)

Basic Information

Formula
Na2Ac2H5
Alex-ID
agm007138274
Elements
3
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
303.51
ų
Cell a
9.8484
Å
Cell b
9.8484
Å
Cell c
9.8484
Å
α angle
144.09
°
β angle
147.02
°
γ angle
49.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Ac2H5
Na
4.00 · 22.2%
Ac
4.00 · 22.2%
H
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2479
eV/atom
Formation energy
-0.2653
eV/atom
Corrected total energy
-58.8831
eV
Raw total energy
-58.8831
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
7.8155
Total magnetisation
0.6169
μB

Additional Information

Prototype ID

A2B2C5_249_spg46

Decomposition

AcH3 Ac4H9 Na

Computed at

2024-10-14 12:53:35.510730

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: agm007138274).

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 agm007138274
data_agm007138274
_cell_length_a     9.84838
_cell_length_b     9.84838
_cell_length_c     9.84838
_cell_angle_alpha  144.09346
_cell_angle_beta   147.02292
_cell_angle_gamma  49.54406
_cell_volume       303.50852
_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 0.00000 0.00000 0.00000 1.00000
  Na2 Na 0.50000 0.50000 0.00000 1.00000
  Na3 Na 0.25000 0.27969 0.02969 1.00000
  Na4 Na 0.75000 0.72031 0.97031 1.00000
  Ac1 Ac 0.63490 0.12766 0.49276 1.00000
  Ac2 Ac 0.36510 0.87234 0.50724 1.00000
  Ac3 Ac 0.13490 0.64215 0.50724 1.00000
  Ac4 Ac 0.86510 0.35785 0.49276 1.00000
  H1 H 0.30989 0.30989 0.50000 1.00000
  H2 H 0.19011 0.69011 0.00000 1.00000
  H3 H 0.80989 0.30989 0.00000 1.00000
  H4 H 0.69011 0.69011 0.50000 1.00000
  H5 H 0.12613 0.04712 0.92099 1.00000
  H6 H 0.87387 0.95288 0.07901 1.00000
  H7 H 0.62613 0.70515 0.07901 1.00000
  H8 H 0.37387 0.29485 0.92099 1.00000
  H9 H 0.00000 0.00000 0.50000 1.00000
  H10 H 0.50000 0.00000 0.00000 1.00000
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