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AcPm2(TlSe2)3

Alexandria ALEX

Alex-ID: agm004638331 · Space group: C2/m (#12)

Basic Information

Formula
AcPm2(TlSe2)3
Alex-ID
agm004638331
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
387.44
ų
Cell a
7.6019
Å
Cell b
7.6019
Å
Cell c
8.1413
Å
α angle
98.96
°
β angle
98.96
°
γ angle
119.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcPm2(TlSe2)3
Ac
1.00 · 8.3%
Pm
2.00 · 16.7%
Tl
3.00 · 25.0%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0045
eV/atom
Formation energy
-1.3955
eV/atom
Corrected total energy
-58.3978
eV
Raw total energy
-58.3978
eV

Electronic Structure

Indirect band gap
1.4850
eV
Direct band gap
1.7983
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

AcTlSe2 PmTlSe2

Computed at

2022-06-29 11:20:33.342283

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: agm004638331).

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 agm004638331
data_agm004638331
_cell_length_a     7.60194
_cell_length_b     7.60194
_cell_length_c     8.14135
_cell_angle_alpha  98.96048
_cell_angle_beta   98.96048
_cell_angle_gamma  119.94212
_cell_volume       387.44005
_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 0.00000 0.00000 0.00000 1.00000
  Pm1 Pm 0.33336 0.66664 0.00000 1.00000
  Pm2 Pm 0.66664 0.33336 0.00000 1.00000
  Tl1 Tl 0.16548 0.83452 0.50000 1.00000
  Tl2 Tl 0.83452 0.16548 0.50000 1.00000
  Tl3 Tl 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.92894 0.58247 0.78704 1.00000
  Se2 Se 0.72372 0.72372 0.21029 1.00000
  Se3 Se 0.07106 0.41753 0.21296 1.00000
  Se4 Se 0.58247 0.92894 0.78704 1.00000
  Se5 Se 0.27628 0.27628 0.78971 1.00000
  Se6 Se 0.41753 0.07106 0.21296 1.00000
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