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Pm2Tm(AgSe2)3

Alexandria ALEX

Alex-ID: agm004604459 · Space group: C2/m (#12)

Basic Information

Formula
Pm2Tm(AgSe2)3
Alex-ID
agm004604459
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
327.18
ų
Cell a
4.2662
Å
Cell b
9.6846
Å
Cell c
8.4176
Å
α angle
103.02
°
β angle
104.68
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Tm(AgSe2)3
Pm
2.00 · 16.7%
Tm
1.00 · 8.3%
Ag
3.00 · 25.0%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0472
eV/atom
Formation energy
-1.1645
eV/atom
Corrected total energy
-57.4437
eV
Raw total energy
-57.4437
eV

Electronic Structure

Indirect band gap
1.6327
eV
Direct band gap
1.8433
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_167_spg12

Decomposition

TmAgSe2 PmSe2 Ag

Computed at

2022-06-29 07:52:00.983902

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: agm004604459).

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 agm004604459
data_agm004604459
_cell_length_a     4.26622
_cell_length_b     9.68458
_cell_length_c     8.41764
_cell_angle_alpha  103.02310
_cell_angle_beta   104.67937
_cell_angle_gamma  90.00000
_cell_volume       327.17988
_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 0.83966 0.68620 0.67932 1.00000
  Pm2 Pm 0.16034 0.31380 0.32068 1.00000
  Tm1 Tm 0.50000 0.00000 0.00000 1.00000
  Ag1 Ag 0.50000 0.50000 0.00000 1.00000
  Ag2 Ag 0.83597 0.27244 0.67195 1.00000
  Ag3 Ag 0.16403 0.72756 0.32805 1.00000
  Se1 Se 0.32382 0.88034 0.64764 1.00000
  Se2 Se 0.65750 0.53585 0.31500 1.00000
  Se3 Se 0.67618 0.11966 0.35236 1.00000
  Se4 Se 0.98065 0.18888 0.96129 1.00000
  Se5 Se 0.01935 0.81112 0.03871 1.00000
  Se6 Se 0.34250 0.46415 0.68500 1.00000
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