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Ac2(PH3)3

Alexandria ALEX

Alex-ID: agm006201622 · Space group: P1 (#1)

Basic Information

Formula
Ac2(PH3)3
Alex-ID
agm006201622
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
200.45
ų
Cell a
8.1372
Å
Cell b
4.2810
Å
Cell c
6.3070
Å
α angle
93.65
°
β angle
71.91
°
γ angle
106.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2(PH3)3
Ac
2.00 · 14.3%
P
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.1264
eV/atom
Formation energy
-0.3620
eV/atom
Corrected total energy
-58.6718
eV
Raw total energy
-58.6718
eV

Electronic Structure

Indirect band gap
1.4972
eV
Direct band gap
1.6196
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_890_spg1

Decomposition

Ac2PH3 PH4 AcP

Computed at

2024-02-02 07:44:36

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: agm006201622).

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 agm006201622
data_agm006201622
_cell_length_a     8.13721
_cell_length_b     4.28103
_cell_length_c     6.30700
_cell_angle_alpha  93.65449
_cell_angle_beta   71.91160
_cell_angle_gamma  106.23902
_cell_volume       200.45352
_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 0.35770 0.67978 0.74754 1.00000
  Ac2 Ac 0.63441 0.32224 0.14566 1.00000
  P1 P 0.32668 0.70858 0.26699 1.00000
  P2 P 0.98219 0.97434 0.93256 1.00000
  P3 P 0.63595 0.30762 0.63552 1.00000
  H1 H 0.88255 0.59745 0.35799 1.00000
  H2 H 0.03129 0.21869 0.08503 1.00000
  H3 H 0.57306 0.78178 0.97800 1.00000
  H4 H 0.36704 0.17001 0.52741 1.00000
  H5 H 0.80193 0.39870 0.69478 1.00000
  H6 H 0.15773 0.59750 0.44567 1.00000
  H7 H 0.98665 0.19964 0.77016 1.00000
  H8 H 0.95900 0.65473 0.24727 1.00000
  H9 H 0.30384 0.38897 0.16542 1.00000
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