Navigation

HEAS Data Platform · Materials Science Database

AcNi12P7

Alexandria ALEX

Alex-ID: agm005802037 · Space group: R-3 (#148)

Basic Information

Formula
AcNi12P7
Alex-ID
agm005802037
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
263.32
ų
Cell a
6.3847
Å
Cell b
7.2221
Å
Cell c
7.2215
Å
α angle
68.30
°
β angle
72.86
°
γ angle
107.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcNi12P7
Ac
1.00 · 5.0%
Ni
12.00 · 60.0%
P
7.00 · 35.0%

Energy & Stability

Energy above hull
0.2714
eV/atom
Formation energy
-0.3483
eV/atom
Corrected total energy
-118.3507
eV
Raw total energy
-118.3507
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
14.1717
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C12_148_spg148

Decomposition

Ni5P4 AcNi5P3 Ni2P

Computed at

2023-07-16 05:35:41.037205

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: agm005802037).

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 agm005802037
data_agm005802037
_cell_length_a     6.38469
_cell_length_b     7.22213
_cell_length_c     7.22154
_cell_angle_alpha  68.30058
_cell_angle_beta   72.85877
_cell_angle_gamma  107.14103
_cell_volume       263.32448
_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 0.00000 1.00000
  Ni1 Ni 0.85793 0.57522 0.97504 1.00000
  Ni2 Ni 0.16699 0.02491 0.55030 1.00000
  Ni3 Ni 0.44296 0.25483 0.12143 1.00000
  Ni4 Ni 0.43560 0.87859 0.37626 1.00000
  Ni5 Ni 0.71728 0.55024 0.42477 1.00000
  Ni6 Ni 0.81187 0.37625 0.74515 1.00000
  Ni7 Ni 0.18813 0.62375 0.25485 1.00000
  Ni8 Ni 0.28272 0.44976 0.57523 1.00000
  Ni9 Ni 0.56440 0.12141 0.62374 1.00000
  Ni10 Ni 0.55704 0.74517 0.87857 1.00000
  Ni11 Ni 0.83301 0.97509 0.44970 1.00000
  Ni12 Ni 0.14207 0.42478 0.02496 1.00000
  P1 P 0.72717 0.22505 0.25214 1.00000
  P2 P 0.02064 0.74784 0.47720 1.00000
  P3 P 0.49788 0.47720 0.77496 1.00000
  P4 P 0.50000 0.00000 0.00000 1.00000
  P5 P 0.50212 0.52280 0.22504 1.00000
  P6 P 0.97936 0.25216 0.52280 1.00000
  P7 P 0.27283 0.77495 0.74786 1.00000
Get direct link