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AcPrNiI

Alexandria ALEX

Alex-ID: agm005200499 · Space group: R3m (#160)

Basic Information

Formula
AcPrNiI
Alex-ID
agm005200499
Elements
4
Sites
4
Space group
R3m (#160)
Crystal system
trigonal
Volume
131.60
ų
Cell a
4.2591
Å
Cell b
4.2586
Å
Cell c
8.7318
Å
α angle
90.00
°
β angle
104.12
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcPrNiI
Ac
1.00 · 25.0%
Pr
1.00 · 25.0%
Ni
1.00 · 25.0%
I
1.00 · 25.0%

Energy & Stability

Energy above hull
0.0236
eV/atom
Formation energy
-0.6749
eV/atom
Corrected total energy
-18.9261
eV
Raw total energy
-18.9261
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2968
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_431_spg160

Decomposition

Pr2Ni2I AcI3 Ac2NiI Pr

Computed at

2022-07-10 15:08:57.237926

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: agm005200499).

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 agm005200499
data_agm005200499
_cell_length_a     4.25913
_cell_length_b     4.25858
_cell_length_c     8.73182
_cell_angle_alpha  89.99682
_cell_angle_beta   104.11942
_cell_angle_gamma  120.00110
_cell_volume       131.60392
_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 0.51585 0.15591 0.68703 1.00000
  Pr1 Pr 0.09256 0.94425 0.05191 1.00000
  Ni1 Ni 0.30956 0.55279 0.87774 1.00000
  I1 I 0.95993 0.37785 0.35299 1.00000
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