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Ac2Nd8Sm

Alexandria ALEX

Alex-ID: agm003520191 · Space group: C2/m (#12)

Basic Information

Formula
Ac2Nd8Sm
Alex-ID
agm003520191
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
418.86
ų
Cell a
5.7813
Å
Cell b
10.7111
Å
Cell c
10.7111
Å
α angle
39.24
°
β angle
93.13
°
γ angle
93.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Nd8Sm
Ac
2.00 · 18.2%
Nd
8.00 · 72.7%
Sm
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1839
eV/atom
Formation energy
0.1838
eV/atom
Corrected total energy
-49.0973
eV
Raw total energy
-49.0973
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.7727
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_336_spg12

Decomposition

Nd3Sm5 Ac Nd

Computed at

2022-03-16 01:21:08.993378

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: agm003520191).

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 agm003520191
data_agm003520191
_cell_length_a     5.78134
_cell_length_b     10.71114
_cell_length_c     10.71114
_cell_angle_alpha  39.23903
_cell_angle_beta   93.12953
_cell_angle_gamma  93.12953
_cell_volume       418.85981
_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 0.74339 0.28137 0.28137 1.00000
  Ac2 Ac 0.25661 0.71863 0.71863 1.00000
  Nd1 Nd 0.26730 0.14129 0.61228 1.00000
  Nd2 Nd 0.26730 0.61228 0.14129 1.00000
  Nd3 Nd 0.73270 0.85871 0.38772 1.00000
  Nd4 Nd 0.23592 0.54417 0.54417 1.00000
  Nd5 Nd 0.73270 0.38772 0.85871 1.00000
  Nd6 Nd 0.22585 0.17645 0.17645 1.00000
  Nd7 Nd 0.77415 0.82355 0.82355 1.00000
  Nd8 Nd 0.76408 0.45583 0.45583 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
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