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AcTh2P3

Alexandria ALEX

Alex-ID: agm005657993 · Space group: P6_3/mmc (#194)

Basic Information

Formula
AcTh2P3
Alex-ID
agm005657993
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
321.35
ų
Cell a
4.2001
Å
Cell b
4.2001
Å
Cell c
21.0340
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcTh2P3
Ac
2.00 · 16.7%
Th
4.00 · 33.3%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0210
eV/atom
Formation energy
-1.5013
eV/atom
Corrected total energy
-88.3814
eV
Raw total energy
-88.3814
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0751
eV
DOS at Fermi level
7.6644
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3_131_spg194

Decomposition

Ac5ThP6 ThP

Computed at

2023-08-24 07:50:28.278020

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: agm005657993).

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 agm005657993
data_agm005657993
_cell_length_a     4.20014
_cell_length_b     4.20014
_cell_length_c     21.03403
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       321.35121
_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 0.25000 1.00000
  Ac2 Ac 0.00000 0.00000 0.75000 1.00000
  Th1 Th 0.33333 0.66667 0.92030 1.00000
  Th2 Th 0.66667 0.33333 0.07970 1.00000
  Th3 Th 0.66667 0.33333 0.42030 1.00000
  Th4 Th 0.33333 0.66667 0.57970 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
  P2 P 0.33333 0.66667 0.15738 1.00000
  P3 P 0.33333 0.66667 0.34262 1.00000
  P4 P 0.00000 0.00000 0.50000 1.00000
  P5 P 0.66667 0.33333 0.65738 1.00000
  P6 P 0.66667 0.33333 0.84262 1.00000
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