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AcZn5P4

Alexandria ALEX

Alex-ID: agm006124178 · Space group: Immm (#71)

Basic Information

Formula
AcZn5P4
Alex-ID
agm006124178
Elements
3
Sites
10
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
205.36
ų
Cell a
4.0444
Å
Cell b
7.4409
Å
Cell c
8.0310
Å
α angle
117.60
°
β angle
104.58
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcZn5P4
Ac
1.00 · 10.0%
Zn
5.00 · 50.0%
P
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2093
eV/atom
Formation energy
-0.2421
eV/atom
Corrected total energy
-34.5596
eV
Raw total energy
-34.5596
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3354
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_20_spg71

Decomposition

Zn3P2 Ac(ZnP)3 Zn

Computed at

2023-10-17 20:31:11

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: agm006124178).

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 agm006124178
data_agm006124178
_cell_length_a     4.04438
_cell_length_b     7.44093
_cell_length_c     8.03098
_cell_angle_alpha  117.59800
_cell_angle_beta   104.58398
_cell_angle_gamma  89.99999
_cell_volume       205.35794
_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 0.50000 0.00000 0.00000 1.00000
  Zn1 Zn 0.82295 0.03730 0.64590 1.00000
  Zn2 Zn 0.82295 0.60860 0.64590 1.00000
  Zn3 Zn 0.17705 0.39140 0.35410 1.00000
  Zn4 Zn 0.17705 0.96270 0.35410 1.00000
  Zn5 Zn 0.50000 0.50000 0.00000 1.00000
  P1 P 0.00000 0.70793 0.00000 1.00000
  P2 P 0.27314 0.77314 0.54629 1.00000
  P3 P 0.72686 0.22686 0.45371 1.00000
  P4 P 1.00000 0.29207 1.00000 1.00000
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