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AcPmSe3

Alexandria ALEX

Alex-ID: agm003705668 · Space group: Pmmn (#59)

Basic Information

Formula
AcPmSe3
Alex-ID
agm003705668
Elements
3
Sites
10
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
295.56
ų
Cell a
4.3502
Å
Cell b
7.1911
Å
Cell c
9.4481
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcPmSe3
Ac
2.00 · 20.0%
Pm
2.00 · 20.0%
Se
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0329
eV/atom
Formation energy
-1.9405
eV/atom
Corrected total energy
-58.0665
eV
Raw total energy
-58.0665
eV

Electronic Structure

Indirect band gap
0.6498
eV
Direct band gap
0.6609
eV
DOS at Fermi level
-0.0341
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_5600_spg11

Decomposition

AcPmSe3

Computed at

2022-04-17 21:21:12.763810

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: agm003705668).

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 agm003705668
data_agm003705668
_cell_length_a     4.35024
_cell_length_b     7.19105
_cell_length_c     9.44814
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  89.99935
_cell_volume       295.56461
_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 0.75000 0.25000 0.14814 1.00000
  Ac2 Ac 0.25000 0.75000 0.85186 1.00000
  Pm1 Pm 0.75000 0.75000 0.40203 1.00000
  Pm2 Pm 0.25000 0.25000 0.59797 1.00000
  Se1 Se 0.75000 0.75000 0.07628 1.00000
  Se2 Se 0.25000 0.25000 0.92372 1.00000
  Se3 Se 0.75000 0.98299 0.66427 1.00000
  Se4 Se 0.75000 0.51701 0.66427 1.00000
  Se5 Se 0.25000 0.01701 0.33573 1.00000
  Se6 Se 0.25000 0.48299 0.33573 1.00000
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