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Ac12Nd5Sm2

Alexandria ALEX

Alex-ID: agm003372279 · Space group: C2/m (#12)

Basic Information

Formula
Ac12Nd5Sm2
Alex-ID
agm003372279
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
802.84
ų
Cell a
7.5422
Å
Cell b
10.0197
Å
Cell c
11.7869
Å
α angle
102.38
°
β angle
90.00
°
γ angle
112.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac12Nd5Sm2
Ac
12.00 · 63.2%
Nd
5.00 · 26.3%
Sm
2.00 · 10.5%

Energy & Stability

Energy above hull
0.1721
eV/atom
Formation energy
0.1720
eV/atom
Corrected total energy
-79.3419
eV
Raw total energy
-79.3419
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
30.1900
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B5C12_214_spg12

Decomposition

Nd3Sm5 Ac Nd

Computed at

2022-02-07 08:38:29.756798

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: agm003372279).

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 agm003372279
data_agm003372279
_cell_length_a     7.54216
_cell_length_b     10.01966
_cell_length_c     11.78686
_cell_angle_alpha  102.37943
_cell_angle_beta   90.00000
_cell_angle_gamma  112.10890
_cell_volume       802.83796
_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 0.89308 0.78617 0.17417 1.00000
  Ac2 Ac 0.06330 0.60851 0.88057 1.00000
  Ac3 Ac 0.54520 0.60851 0.88057 1.00000
  Ac4 Ac 0.06879 0.63907 0.41322 1.00000
  Ac5 Ac 0.57028 0.63907 0.41322 1.00000
  Ac6 Ac 0.43763 0.87525 0.68212 1.00000
  Ac7 Ac 0.56237 0.12475 0.31788 1.00000
  Ac8 Ac 0.93121 0.36093 0.58678 1.00000
  Ac9 Ac 0.42972 0.36093 0.58678 1.00000
  Ac10 Ac 0.93670 0.39149 0.11943 1.00000
  Ac11 Ac 0.45480 0.39149 0.11943 1.00000
  Ac12 Ac 0.10692 0.21383 0.82583 1.00000
  Nd1 Nd 0.10435 0.20871 0.29550 1.00000
  Nd2 Nd 0.37359 0.74719 0.15868 1.00000
  Nd3 Nd 0.00000 0.00000 0.50000 1.00000
  Nd4 Nd 0.62641 0.25281 0.84132 1.00000
  Nd5 Nd 0.89565 0.79129 0.70450 1.00000
  Sm1 Sm 0.73300 0.00000 0.00000 1.00000
  Sm2 Sm 0.26700 1.00000 0.00000 1.00000
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