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Sr4AcNdU2

Alexandria ALEX

Alex-ID: agm012847799 · Space group: P4/mmm (#123)

Basic Information

Formula
Sr4AcNdU2
Alex-ID
agm012847799
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
315.01
ų
Cell a
5.0967
Å
Cell b
5.0967
Å
Cell c
12.1268
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4AcNdU2
Sr
4.00 · 50.0%
Ac
1.00 · 12.5%
Nd
1.00 · 12.5%
U
2.00 · 25.0%

Energy & Stability

Energy above hull
0.6732
eV/atom
Formation energy
0.6732
eV/atom
Corrected total energy
-32.8293
eV
Raw total energy
-32.8293
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.9318
Total magnetisation
8.2385
μB

Additional Information

Prototype ID

ABC2D4_583_spg10

Decomposition

Sr Nd Ac U

Computed at

2024-06-01 19:27:34.739222

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: agm012847799).

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 agm012847799
data_agm012847799
_cell_length_a     5.09670
_cell_length_b     5.09670
_cell_length_c     12.12679
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       315.00991
_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 0.76063 1.00000
  Sr2 Sr 0.50000 0.00000 0.23937 1.00000
  Sr3 Sr 0.00000 0.50000 0.76063 1.00000
  Sr4 Sr 0.00000 0.50000 0.23937 1.00000
  Ac1 Ac 0.00000 0.00000 0.50000 1.00000
  Nd1 Nd 0.50000 0.50000 0.50000 1.00000
  U1 U 0.50000 0.50000 0.00000 1.00000
  U2 U 0.00000 0.00000 0.00000 1.00000
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