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Ac4NdH2

Alexandria ALEX

Alex-ID: agm096478593 · Space group: Pm (#6)

Basic Information

Formula
Ac4NdH2
Alex-ID
agm096478593
Elements
3
Sites
7
Space group
Pm (#6)
Crystal system
monoclinic
Volume
213.65
ų
Cell a
3.8900
Å
Cell b
5.8348
Å
Cell c
9.8389
Å
α angle
106.91
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4NdH2
Ac
4.00 · 57.1%
Nd
1.00 · 14.3%
H
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1399
eV/atom
Formation energy
-0.1702
eV/atom
Corrected total energy
-28.8771
eV
Raw total energy
-28.8771
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8819
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1178_spg65

Decomposition

NdH2 Ac

Computed at

2025-04-10 19:32:14

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: agm096478593).

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 agm096478593
data_agm096478593
_cell_length_a     3.88995
_cell_length_b     5.83479
_cell_length_c     9.83894
_cell_angle_alpha  106.91489
_cell_angle_beta   89.99902
_cell_angle_gamma  89.99977
_cell_volume       213.65385
_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
  Ac1 Ac 0.71435 0.34223 0.83013 1.00000
  Ac2 Ac 0.71423 0.13614 0.41902 1.00000
  Ac3 Ac 0.21440 0.73641 0.62736 1.00000
  Ac4 Ac 0.21414 0.52875 0.20916 1.00000
  Nd1 Nd 0.71429 0.94455 0.02514 1.00000
  H1 H 0.21434 0.17269 0.97068 1.00000
  H2 H 0.71425 0.63922 0.41851 1.00000
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