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Ac8Nd5Sm

Alexandria ALEX

Alex-ID: agm006111796 · Space group: C2 (#5)

Basic Information

Formula
Ac8Nd5Sm
Alex-ID
agm006111796
Elements
3
Sites
14
Space group
C2 (#5)
Crystal system
monoclinic
Volume
581.47
ų
Cell a
9.2085
Å
Cell b
9.1262
Å
Cell c
9.2080
Å
α angle
114.62
°
β angle
100.59
°
γ angle
114.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac8Nd5Sm
Ac
8.00 · 57.1%
Nd
5.00 · 35.7%
Sm
1.00 · 7.1%

Energy & Stability

Energy above hull
0.1775
eV/atom
Formation energy
0.1775
eV/atom
Corrected total energy
-58.9686
eV
Raw total energy
-58.9686
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0069
eV
DOS at Fermi level
22.5691
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_130_spg5

Decomposition

Nd3Sm5 Ac Nd

Computed at

2023-08-11 07:09:07.224867

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: agm006111796).

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 agm006111796
data_agm006111796
_cell_length_a     9.20846
_cell_length_b     9.12621
_cell_length_c     9.20801
_cell_angle_alpha  114.62406
_cell_angle_beta   100.58646
_cell_angle_gamma  114.01996
_cell_volume       581.46523
_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 0.21773 0.74739 0.07930 1.00000
  Ac2 Ac 0.06828 0.21082 0.75030 1.00000
  Ac3 Ac 0.66394 0.24182 0.31322 1.00000
  Ac4 Ac 0.70461 0.44862 0.93540 1.00000
  Ac5 Ac 0.48675 0.55140 0.25599 1.00000
  Ac6 Ac 0.53946 0.78918 0.85742 1.00000
  Ac7 Ac 0.33190 0.25256 0.47031 1.00000
  Ac8 Ac 0.07133 0.75817 0.42207 1.00000
  Nd1 Nd 0.97714 0.25294 0.10420 1.00000
  Nd2 Nd 0.85552 0.95445 0.26767 1.00000
  Nd3 Nd 0.85124 0.74709 0.72421 1.00000
  Nd4 Nd 0.57380 0.00002 0.57380 1.00000
  Nd5 Nd 0.31327 0.04552 0.90109 1.00000
  Sm1 Sm 0.09503 0.50000 0.59501 1.00000
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