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Ac3AsP2

Alexandria ALEX

Alex-ID: agm044566418 · Space group: C2/m (#12)

Basic Information

Formula
Ac3AsP2
Alex-ID
agm044566418
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
382.58
ų
Cell a
10.0259
Å
Cell b
10.0259
Å
Cell c
8.9714
Å
α angle
77.07
°
β angle
102.93
°
γ angle
154.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3AsP2
Ac
6.00 · 50.0%
As
2.00 · 16.7%
P
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0034
eV/atom
Formation energy
-1.4699
eV/atom
Corrected total energy
-73.2277
eV
Raw total energy
-73.2277
eV

Electronic Structure

Indirect band gap
0.0296
eV
Direct band gap
0.1802
eV
DOS at Fermi level
1.5041
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_367_spg8

Decomposition

AcAs AcP

Computed at

2024-12-23 08:27:16

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: agm044566418).

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 agm044566418
data_agm044566418
_cell_length_a     10.02594
_cell_length_b     10.02594
_cell_length_c     8.97145
_cell_angle_alpha  77.06647
_cell_angle_beta   102.93353
_cell_angle_gamma  154.15844
_cell_volume       382.57796
_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 0.66618 0.33382 0.07920 1.00000
  Ac2 Ac 0.33495 0.66505 0.41322 1.00000
  Ac3 Ac 0.33382 0.66618 0.92080 1.00000
  Ac4 Ac 0.00128 0.99872 0.75122 1.00000
  Ac5 Ac 0.99872 0.00128 0.24878 1.00000
  Ac6 Ac 0.66505 0.33495 0.58678 1.00000
  As1 As 0.16655 0.83345 0.33311 1.00000
  As2 As 0.83345 0.16655 0.66689 1.00000
  P1 P 0.50000 0.50000 0.00000 1.00000
  P2 P 0.50000 0.50000 0.50000 1.00000
  P3 P 0.16679 0.83321 0.83414 1.00000
  P4 P 0.83321 0.16679 0.16586 1.00000
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