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Sr(Ac4Nd)2

Alexandria ALEX

Alex-ID: agm005992433 · Space group: Immm (#71)

Basic Information

Formula
Sr(Ac4Nd)2
Alex-ID
agm005992433
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
494.10
ų
Cell a
5.9061
Å
Cell b
9.9668
Å
Cell c
10.1985
Å
α angle
119.25
°
β angle
106.83
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(Ac4Nd)2
Sr
1.00 · 9.1%
Ac
8.00 · 72.7%
Nd
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1338
eV/atom
Formation energy
0.1338
eV/atom
Corrected total energy
-42.6297
eV
Raw total energy
-42.6297
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
18.6580
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C8_280_spg71

Decomposition

Sr Ac Nd

Computed at

2023-09-30 06:49:24

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: agm005992433).

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 agm005992433
data_agm005992433
_cell_length_a     5.90610
_cell_length_b     9.96681
_cell_length_c     10.19855
_cell_angle_alpha  119.25145
_cell_angle_beta   106.83138
_cell_angle_gamma  90.00000
_cell_volume       494.09865
_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
  Sr1 Sr 0.50000 0.00000 0.00000 1.00000
  Ac1 Ac 0.66168 0.87210 0.32336 1.00000
  Ac2 Ac 0.33833 0.54877 0.67666 1.00000
  Ac3 Ac 0.15031 0.15031 0.30062 1.00000
  Ac4 Ac 1.00000 0.31364 0.99999 1.00000
  Ac5 Ac 0.84969 0.84969 0.69938 1.00000
  Ac6 Ac 0.66167 0.45123 0.32334 1.00000
  Ac7 Ac 0.33832 0.12790 0.67664 1.00000
  Ac8 Ac 0.00000 0.68636 0.00001 1.00000
  Nd1 Nd 0.20472 0.70469 0.40944 1.00000
  Nd2 Nd 0.79528 0.29531 0.59056 1.00000
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