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Ac2Nd3Sm5

Alexandria ALEX

Alex-ID: agm005607233 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Ac2Nd3Sm5
Alex-ID
agm005607233
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
754.11
ų
Cell a
11.4136
Å
Cell b
10.4111
Å
Cell c
11.9012
Å
α angle
132.21
°
β angle
133.90
°
γ angle
60.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Nd3Sm5
Ac
4.00 · 20.0%
Nd
6.00 · 30.0%
Sm
10.00 · 50.0%

Energy & Stability

Energy above hull
0.2062
eV/atom
Formation energy
0.2058
eV/atom
Corrected total energy
-88.1879
eV
Raw total energy
-88.1879
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0141
eV
DOS at Fermi level
33.3465
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_183_spg15

Decomposition

Nd3Sm5 Ac

Computed at

2023-06-24 23:31:02.162739

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: agm005607233).

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 agm005607233
data_agm005607233
_cell_length_a     11.41355
_cell_length_b     10.41114
_cell_length_c     11.90121
_cell_angle_alpha  132.20911
_cell_angle_beta   133.89686
_cell_angle_gamma  60.73082
_cell_volume       754.10533
_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 0.80335 0.98835 0.74519 1.00000
  Ac2 Ac 0.19665 0.01165 0.25481 1.00000
  Ac3 Ac 0.44184 0.75684 0.74519 1.00000
  Ac4 Ac 0.55816 0.24316 0.25481 1.00000
  Nd1 Nd 0.23014 0.98014 0.96028 1.00000
  Nd2 Nd 0.76986 0.01986 0.03972 1.00000
  Nd3 Nd 0.71613 0.46803 0.25523 1.00000
  Nd4 Nd 0.28387 0.53197 0.74477 1.00000
  Nd5 Nd 0.03910 0.78720 0.25523 1.00000
  Nd6 Nd 0.96090 0.21280 0.74477 1.00000
  Sm1 Sm 0.25497 0.50497 0.00995 1.00000
  Sm2 Sm 0.74503 0.49503 0.99005 1.00000
  Sm3 Sm 0.99391 0.74391 0.48782 1.00000
  Sm4 Sm 0.52596 0.27596 0.55192 1.00000
  Sm5 Sm 0.00609 0.25609 0.51218 1.00000
  Sm6 Sm 0.47404 0.72404 0.44808 1.00000
  Sm7 Sm 0.82485 0.59023 0.75531 1.00000
  Sm8 Sm 0.17515 0.40977 0.24469 1.00000
  Sm9 Sm 0.43046 0.16508 0.75531 1.00000
  Sm10 Sm 0.56954 0.83492 0.24469 1.00000
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