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Ac5Nd5Sm2

Alexandria ALEX

Alex-ID: agm005663263 · Space group: C2/m (#12)

Basic Information

Formula
Ac5Nd5Sm2
Alex-ID
agm005663263
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
464.92
ų
Cell a
5.9907
Å
Cell b
9.5493
Å
Cell c
9.5840
Å
α angle
66.08
°
β angle
71.79
°
γ angle
71.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac5Nd5Sm2
Ac
5.00 · 41.7%
Nd
5.00 · 41.7%
Sm
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0678
eV/atom
Formation energy
0.0677
eV/atom
Corrected total energy
-53.0392
eV
Raw total energy
-53.0392
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
18.0768
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_15_spg12

Decomposition

Nd3Sm5 Ac Nd

Computed at

2023-06-19 04:42:46.210922

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: agm005663263).

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 agm005663263
data_agm005663263
_cell_length_a     5.99071
_cell_length_b     9.54933
_cell_length_c     9.58405
_cell_angle_alpha  66.08302
_cell_angle_beta   71.78790
_cell_angle_gamma  71.71937
_cell_volume       464.92477
_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 0.87798 0.78463 0.45942 1.00000
  Ac2 Ac 0.25166 0.74180 0.75488 1.00000
  Ac3 Ac 0.74834 0.25820 0.24512 1.00000
  Ac4 Ac 0.12202 0.21537 0.54058 1.00000
  Ac5 Ac 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.50000 0.50000 0.50000 1.00000
  Nd2 Nd 0.37636 0.29358 0.95370 1.00000
  Nd3 Nd 0.37749 0.96167 0.28335 1.00000
  Nd4 Nd 0.62251 0.03833 0.71665 1.00000
  Nd5 Nd 0.62364 0.70642 0.04630 1.00000
  Sm1 Sm 0.87438 0.45320 0.79805 1.00000
  Sm2 Sm 0.12562 0.54680 0.20195 1.00000
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