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Ac2Nd6H

Alexandria ALEX

Alex-ID: agm073029975 · Space group: P-3m1 (#164)

Basic Information

Formula
Ac2Nd6H
Alex-ID
agm073029975
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
303.94
ų
Cell a
7.6273
Å
Cell b
7.6273
Å
Cell c
6.0328
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Nd6H
Ac
2.00 · 22.2%
Nd
6.00 · 66.7%
H
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0708
eV/atom
Formation energy
-0.0498
eV/atom
Corrected total energy
-40.5394
eV
Raw total energy
-40.5394
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.0080
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C6_0_spg164

Decomposition

NdH2 Ac Nd

Computed at

2024-10-29 02:01:32

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: agm073029975).

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 agm073029975
data_agm073029975
_cell_length_a     7.62733
_cell_length_b     7.62733
_cell_length_c     6.03279
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       303.94436
_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 0.33333 0.66667 0.75954 1.00000
  Ac2 Ac 0.66667 0.33333 0.24046 1.00000
  Nd1 Nd 0.16159 0.32318 0.24953 1.00000
  Nd2 Nd 0.83841 0.67682 0.75047 1.00000
  Nd3 Nd 0.67682 0.83841 0.24953 1.00000
  Nd4 Nd 0.32318 0.16159 0.75047 1.00000
  Nd5 Nd 0.16159 0.83841 0.24953 1.00000
  Nd6 Nd 0.83841 0.16159 0.75047 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
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