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Ac4Pr4U3

Alexandria ALEX

Alex-ID: agm009820102 · Space group: Amm2 (#38)

Basic Information

Formula
Ac4Pr4U3
Alex-ID
agm009820102
Elements
3
Sites
11
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
389.49
ų
Cell a
19.1480
Å
Cell b
19.1480
Å
Cell c
3.5022
Å
α angle
90.00
°
β angle
90.00
°
γ angle
162.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4Pr4U3
Ac
4.00 · 36.4%
Pr
4.00 · 36.4%
U
3.00 · 27.3%

Energy & Stability

Energy above hull
0.5395
eV/atom
Formation energy
0.5395
eV/atom
Corrected total energy
-63.4999
eV
Raw total energy
-63.4999
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
29.3262
Total magnetisation
9.9205
μB

Additional Information

Prototype ID

A3B4C4_25_spg71

Decomposition

Ac Pr U

Computed at

2024-06-05 14:55:23.466689

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: agm009820102).

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 agm009820102
data_agm009820102
_cell_length_a     19.14796
_cell_length_b     19.14796
_cell_length_c     3.50222
_cell_angle_alpha  89.99598
_cell_angle_beta   89.99598
_cell_angle_gamma  162.34265
_cell_volume       389.48932
_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 0.45238 0.54762 0.50000 1.00000
  Ac2 Ac 0.54453 0.45547 0.00000 1.00000
  Ac3 Ac 0.18042 0.81958 0.00000 1.00000
  Ac4 Ac 0.82054 0.17946 0.50000 1.00000
  Pr1 Pr 0.91002 0.08998 0.00000 1.00000
  Pr2 Pr 0.72225 0.27775 0.50000 1.00000
  Pr3 Pr 0.27851 0.72149 0.00000 1.00000
  Pr4 Pr 0.09217 0.90783 0.50000 1.00000
  U1 U 0.36279 0.63721 0.50000 1.00000
  U2 U 0.63712 0.36288 0.00000 1.00000
  U3 U 0.99962 0.00038 0.50000 1.00000
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