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Ac3(NdSm)4

Alexandria ALEX

Alex-ID: agm005697852 · Space group: Immm (#71)

Basic Information

Formula
Ac3(NdSm)4
Alex-ID
agm005697852
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
409.33
ų
Cell a
3.7092
Å
Cell b
5.8934
Å
Cell c
19.0462
Å
α angle
81.10
°
β angle
84.41
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3(NdSm)4
Ac
3.00 · 27.3%
Nd
4.00 · 36.4%
Sm
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0222
eV/atom
Formation energy
0.0218
eV/atom
Corrected total energy
-50.0688
eV
Raw total energy
-50.0688
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.0063
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_25_spg71

Decomposition

Nd3Sm5 Ac Nd

Computed at

2023-07-02 01:41:57.355667

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: agm005697852).

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 agm005697852
data_agm005697852
_cell_length_a     3.70922
_cell_length_b     5.89338
_cell_length_c     19.04620
_cell_angle_alpha  81.09836
_cell_angle_beta   84.40886
_cell_angle_gamma  90.00336
_cell_volume       409.32733
_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 0.13920 0.63899 0.72434 1.00000
  Ac2 Ac 0.86083 0.36104 0.27566 1.00000
  Ac3 Ac 0.00001 0.00001 1.00000 1.00000
  Nd1 Nd 0.54960 0.54713 0.90786 1.00000
  Nd2 Nd 0.45043 0.45289 0.09213 1.00000
  Nd3 Nd 0.31731 0.81731 0.36436 1.00000
  Nd4 Nd 0.68272 0.18272 0.63565 1.00000
  Sm1 Sm 0.59129 0.09318 0.81631 1.00000
  Sm2 Sm 0.26515 0.26456 0.47031 1.00000
  Sm3 Sm 0.73487 0.73546 0.52969 1.00000
  Sm4 Sm 0.40873 0.90685 0.18369 1.00000
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