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Ac4BiP2N

Alexandria ALEX

Alex-ID: agm044779404 · Space group: Cmcm (#63)

Basic Information

Formula
Ac4BiP2N
Alex-ID
agm044779404
Elements
4
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
519.69
ų
Cell a
7.9380
Å
Cell b
7.9380
Å
Cell c
15.3310
Å
α angle
90.00
°
β angle
90.00
°
γ angle
147.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4BiP2N
Ac
8.00 · 50.0%
Bi
2.00 · 12.5%
P
4.00 · 25.0%
N
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0528
eV/atom
Formation energy
-1.2868
eV/atom
Corrected total energy
-98.7633
eV
Raw total energy
-98.7633
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0269
eV
DOS at Fermi level
3.4001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_896_spg11

Decomposition

Ac2BiN AcP

Computed at

2024-10-24 16:16:27.610427

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: agm044779404).

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 agm044779404
data_agm044779404
_cell_length_a     7.93801
_cell_length_b     7.93801
_cell_length_c     15.33100
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  147.45502
_cell_volume       519.69110
_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 0.24417 0.75583 0.12391 1.00000
  Ac2 Ac 0.75583 0.24417 0.62391 1.00000
  Ac3 Ac 0.75583 0.24417 0.87609 1.00000
  Ac4 Ac 0.24417 0.75583 0.37609 1.00000
  Ac5 Ac 0.50000 0.50000 0.50000 1.00000
  Ac6 Ac 0.50000 0.50000 0.00000 1.00000
  Ac7 Ac 0.07622 0.92378 0.75000 1.00000
  Ac8 Ac 0.92378 0.07622 0.25000 1.00000
  Bi1 Bi 0.39419 0.60581 0.75000 1.00000
  Bi2 Bi 0.60581 0.39419 0.25000 1.00000
  P1 P 0.13067 0.86933 0.55104 1.00000
  P2 P 0.86933 0.13067 0.05104 1.00000
  P3 P 0.86933 0.13067 0.44896 1.00000
  P4 P 0.13067 0.86933 0.94896 1.00000
  N1 N 0.66101 0.33899 0.75000 1.00000
  N2 N 0.33899 0.66101 0.25000 1.00000
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