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Ac6SbP4

Alexandria ALEX

Alex-ID: agm006087362 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Ac6SbP4
Alex-ID
agm006087362
Elements
3
Sites
22
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
740.67
ų
Cell a
4.4807
Å
Cell b
7.6320
Å
Cell c
22.6575
Å
α angle
90.00
°
β angle
90.00
°
γ angle
107.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6SbP4
Ac
12.00 · 54.5%
Sb
2.00 · 9.1%
P
8.00 · 36.4%

Energy & Stability

Energy above hull
0.0013
eV/atom
Formation energy
-1.3019
eV/atom
Corrected total energy
-129.4676
eV
Raw total energy
-129.4676
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
8.9684
Total magnetisation
1.6085
μB

Additional Information

Prototype ID

AB4C6_36_spg63

Decomposition

Ac7SbP5 AcSb Ac

Computed at

2023-10-07 13:22:49

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: agm006087362).

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 agm006087362
data_agm006087362
_cell_length_a     4.48065
_cell_length_b     7.63198
_cell_length_c     22.65748
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  107.07029
_cell_volume       740.66769
_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
  Ac2 Ac 0.50000 0.00000 0.50000 1.00000
  Ac3 Ac 0.04265 0.08530 0.34179 1.00000
  Ac4 Ac 0.95735 0.91470 0.65821 1.00000
  Ac5 Ac 0.95735 0.91470 0.84179 1.00000
  Ac6 Ac 0.04265 0.08530 0.15821 1.00000
  Ac7 Ac 0.77404 0.54808 0.41919 1.00000
  Ac8 Ac 0.22596 0.45192 0.58081 1.00000
  Ac9 Ac 0.22596 0.45192 0.91919 1.00000
  Ac10 Ac 0.77404 0.54808 0.08081 1.00000
  Ac11 Ac 0.33360 0.66719 0.25000 1.00000
  Ac12 Ac 0.66640 0.33281 0.75000 1.00000
  Sb1 Sb 0.66182 0.32364 0.25000 1.00000
  Sb2 Sb 0.33818 0.67636 0.75000 1.00000
  P1 P 0.86193 0.72386 0.54138 1.00000
  P2 P 0.40949 0.81899 0.12559 1.00000
  P3 P 0.13807 0.27614 0.45862 1.00000
  P4 P 0.59051 0.18101 0.87441 1.00000
  P5 P 0.86193 0.72386 0.95862 1.00000
  P6 P 0.13807 0.27614 0.04138 1.00000
  P7 P 0.59051 0.18101 0.62559 1.00000
  P8 P 0.40949 0.81899 0.37441 1.00000
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