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Pm2AlAgSe5

Alexandria ALEX

Alex-ID: agm005156199 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Pm2AlAgSe5
Alex-ID
agm005156199
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
436.65
ų
Cell a
4.0299
Å
Cell b
9.3740
Å
Cell c
11.8356
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2AlAgSe5
Pm
4.00 · 22.2%
Al
2.00 · 11.1%
Ag
2.00 · 11.1%
Se
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0658
eV/atom
Formation energy
-1.2631
eV/atom
Corrected total energy
-89.8375
eV
Raw total energy
-89.8375
eV

Electronic Structure

Indirect band gap
1.1764
eV
Direct band gap
1.2437
eV
DOS at Fermi level
-0.0083
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_200_spg36

Decomposition

Pm2Se3 AlAgSe2

Computed at

2023-01-06 14:09:45.628499

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: agm005156199).

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 agm005156199
data_agm005156199
_cell_length_a     4.02989
_cell_length_b     9.37399
_cell_length_c     11.83559
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.41265
_cell_volume       436.65235
_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
  Pm1 Pm 0.87374 0.74749 0.79939 1.00000
  Pm2 Pm 0.11797 0.23595 0.68102 1.00000
  Pm3 Pm 0.12626 0.25251 0.29939 1.00000
  Pm4 Pm 0.88203 0.76405 0.18102 1.00000
  Al1 Al 0.57187 0.14374 0.95490 1.00000
  Al2 Al 0.42813 0.85626 0.45490 1.00000
  Ag1 Ag 0.77724 0.55448 0.52079 1.00000
  Ag2 Ag 0.22276 0.44552 0.02079 1.00000
  Se1 Se 0.36681 0.73361 0.99566 1.00000
  Se2 Se 0.68362 0.36724 0.84986 1.00000
  Se3 Se 0.50303 0.00606 0.78007 1.00000
  Se4 Se 0.29054 0.58109 0.67826 1.00000
  Se5 Se 0.95824 0.91649 0.56402 1.00000
  Se6 Se 0.63319 0.26639 0.49566 1.00000
  Se7 Se 0.31638 0.63276 0.34986 1.00000
  Se8 Se 0.49697 0.99394 0.28007 1.00000
  Se9 Se 0.70946 0.41891 0.17826 1.00000
  Se10 Se 0.04176 0.08351 0.06402 1.00000
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