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Ac2PmYSe4

Alexandria ALEX

Alex-ID: agm078548613 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ac2PmYSe4
Alex-ID
agm078548613
Elements
4
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
225.17
ų
Cell a
7.5548
Å
Cell b
7.5548
Å
Cell c
7.4599
Å
α angle
79.93
°
β angle
100.07
°
γ angle
147.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2PmYSe4
Ac
2.00 · 25.0%
Pm
1.00 · 12.5%
Y
1.00 · 12.5%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0122
eV/atom
Formation energy
-1.8227
eV/atom
Corrected total energy
-47.9745
eV
Raw total energy
-47.9745
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0980
eV
DOS at Fermi level
3.7922
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_53_spg12

Decomposition

PmY4Se5 Pm4YSe5 AcSe

Computed at

2025-03-02 03:01:36

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: agm078548613).

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 agm078548613
data_agm078548613
_cell_length_a     7.55479
_cell_length_b     7.55479
_cell_length_c     7.45985
_cell_angle_alpha  79.92975
_cell_angle_beta   100.07025
_cell_angle_gamma  147.46328
_cell_volume       225.16534
_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 0.24719 0.75281 0.24735 1.00000
  Ac2 Ac 0.75281 0.24719 0.75265 1.00000
  Pm1 Pm 0.50000 0.50000 0.00000 1.00000
  Y1 Y 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.61275 0.38725 0.37822 1.00000
  Se2 Se 0.38725 0.61275 0.62178 1.00000
  Se3 Se 0.88553 0.11447 0.13587 1.00000
  Se4 Se 0.11447 0.88553 0.86413 1.00000
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