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Ac3Pr7Ni2

Alexandria ALEX

Alex-ID: agm101415367 · Space group: C2/m (#12)

Basic Information

Formula
Ac3Pr7Ni2
Alex-ID
agm101415367
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
431.01
ų
Cell a
7.2044
Å
Cell b
7.2044
Å
Cell c
10.7142
Å
α angle
67.29
°
β angle
112.71
°
γ angle
120.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Pr7Ni2
Ac
3.00 · 25.0%
Pr
7.00 · 58.3%
Ni
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1147
eV/atom
Formation energy
0.0134
eV/atom
Corrected total energy
-57.2202
eV
Raw total energy
-57.2202
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0262
eV
DOS at Fermi level
17.3514
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

A2B3C7_54_spg12

Decomposition

Pr3Ni Ac Pr

Computed at

2025-05-17 06:03:57

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: agm101415367).

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 agm101415367
data_agm101415367
_cell_length_a     7.20438
_cell_length_b     7.20438
_cell_length_c     10.71424
_cell_angle_alpha  67.28666
_cell_angle_beta   112.71334
_cell_angle_gamma  120.01956
_cell_volume       431.00774
_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 0.00000 0.00000 0.50000 1.00000
  Ac2 Ac 0.84518 0.15482 0.07645 1.00000
  Ac3 Ac 0.15482 0.84518 0.92355 1.00000
  Pr1 Pr 0.50000 0.50000 0.00000 1.00000
  Pr2 Pr 0.41914 0.07206 0.30666 1.00000
  Pr3 Pr 0.92794 0.58086 0.30666 1.00000
  Pr4 Pr 0.42765 0.57235 0.30514 1.00000
  Pr5 Pr 0.58086 0.92794 0.69334 1.00000
  Pr6 Pr 0.57235 0.42765 0.69486 1.00000
  Pr7 Pr 0.07206 0.41914 0.69334 1.00000
  Ni1 Ni 0.66751 0.33249 0.50253 1.00000
  Ni2 Ni 0.33249 0.66751 0.49747 1.00000
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