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Ac5Nd2SmY

Alexandria ALEX

Alex-ID: agm005153363 · Space group: Cmcm (#63)

Basic Information

Formula
Ac5Nd2SmY
Alex-ID
agm005153363
Elements
4
Sites
18
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
738.46
ų
Cell a
5.8590
Å
Cell b
11.7072
Å
Cell c
11.1196
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac5Nd2SmY
Ac
10.00 · 55.6%
Nd
4.00 · 22.2%
Sm
2.00 · 11.1%
Y
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1360
eV/atom
Formation energy
0.1341
eV/atom
Corrected total energy
-80.1328
eV
Raw total energy
-80.1328
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
25.5633
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_252_spg36

Decomposition

Nd4SmY NdSm5 Nd3SmY4 Ac

Computed at

2023-01-19 20:19:26.043933

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: agm005153363).

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 agm005153363
data_agm005153363
_cell_length_a     5.85903
_cell_length_b     11.70722
_cell_length_c     11.11958
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.49121
_cell_volume       738.45984
_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 0.36982 0.73964 0.00839 1.00000
  Ac2 Ac 0.71858 0.43716 0.82202 1.00000
  Ac3 Ac 0.49985 0.99971 0.75817 1.00000
  Ac4 Ac 0.28155 0.56311 0.69442 1.00000
  Ac5 Ac 0.99715 0.99430 0.50821 1.00000
  Ac6 Ac 0.63018 0.26036 0.50839 1.00000
  Ac7 Ac 0.28142 0.56284 0.32202 1.00000
  Ac8 Ac 0.50015 0.00029 0.25817 1.00000
  Ac9 Ac 0.71845 0.43689 0.19442 1.00000
  Ac10 Ac 0.00285 0.00570 0.00821 1.00000
  Nd1 Nd 0.88657 0.77314 0.76623 1.00000
  Nd2 Nd 0.11339 0.22678 0.75043 1.00000
  Nd3 Nd 0.11343 0.22686 0.26623 1.00000
  Nd4 Nd 0.88661 0.77322 0.25043 1.00000
  Sm1 Sm 0.80371 0.60742 0.50822 1.00000
  Sm2 Sm 0.19629 0.39258 0.00822 1.00000
  Y1 Y 0.59865 0.19730 0.00788 1.00000
  Y2 Y 0.40135 0.80270 0.50788 1.00000
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