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AcPmSe2

Alexandria ALEX

Alex-ID: agm005672818 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula
AcPmSe2
Alex-ID
agm005672818
Elements
3
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
231.04
ų
Cell a
4.2707
Å
Cell b
4.2707
Å
Cell c
14.6271
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcPmSe2
Ac
2.00 · 25.0%
Pm
2.00 · 25.0%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0201
eV/atom
Formation energy
-1.8294
eV/atom
Corrected total energy
-46.3158
eV
Raw total energy
-46.3158
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0087
eV
DOS at Fermi level
4.0913
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_744_spg194

Decomposition

AcPm4Se5 AcSe

Computed at

2023-07-13 11:33:55.992748

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: agm005672818).

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 agm005672818
data_agm005672818
_cell_length_a     4.27067
_cell_length_b     4.27067
_cell_length_c     14.62711
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       231.03674
_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 0.66667 0.33333 0.25000 1.00000
  Ac2 Ac 0.33333 0.66667 0.75000 1.00000
  Pm1 Pm 0.00000 0.00000 0.50000 1.00000
  Pm2 Pm 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.33333 0.66667 0.38503 1.00000
  Se2 Se 0.66667 0.33333 0.88503 1.00000
  Se3 Se 0.66667 0.33333 0.61497 1.00000
  Se4 Se 0.33333 0.66667 0.11497 1.00000
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