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Ac2PmCl8

Alexandria ALEX

Alex-ID: agm003533949 · Space group: C2/m (#12)

Basic Information

Formula
Ac2PmCl8
Alex-ID
agm003533949
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
295.88
ų
Cell a
4.6625
Å
Cell b
7.1124
Å
Cell c
9.6831
Å
α angle
107.75
°
β angle
103.93
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2PmCl8
Ac
2.00 · 18.2%
Pm
1.00 · 9.1%
Cl
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1317
eV/atom
Formation energy
-2.6627
eV/atom
Corrected total energy
-52.2881
eV
Raw total energy
-52.2881
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0759
eV
DOS at Fermi level
4.3508
Total magnetisation
0.9899
μB

Additional Information

Prototype ID

AB2C8_277_spg12

Decomposition

Pm2Cl3 PmCl3 AcCl3

Computed at

2022-03-14 02:23:47.773525

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: agm003533949).

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 agm003533949
data_agm003533949
_cell_length_a     4.66249
_cell_length_b     7.11240
_cell_length_c     9.68314
_cell_angle_alpha  107.75258
_cell_angle_beta   103.93098
_cell_angle_gamma  90.00000
_cell_volume       295.88388
_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 0.82392 0.31618 0.64785 1.00000
  Ac2 Ac 0.17608 0.68382 0.35215 1.00000
  Pm1 Pm 0.50000 0.00000 0.00000 1.00000
  Cl1 Cl 0.40709 0.56707 0.81418 1.00000
  Cl2 Cl 0.67127 0.96522 0.34255 1.00000
  Cl3 Cl 0.78329 0.68368 0.56659 1.00000
  Cl4 Cl 0.96357 0.19737 0.92713 1.00000
  Cl5 Cl 0.21671 0.31632 0.43341 1.00000
  Cl6 Cl 0.32873 0.03478 0.65745 1.00000
  Cl7 Cl 0.59291 0.43293 0.18582 1.00000
  Cl8 Cl 0.03644 0.80263 0.07287 1.00000
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