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CsMgTlSe3

Alexandria ALEX

Alex-ID: agm005034232 · Space group: P2_1/m (#11)

Basic Information

Formula
CsMgTlSe3
Alex-ID
agm005034232
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
406.43
ų
Cell a
4.1348
Å
Cell b
9.2020
Å
Cell c
11.4759
Å
α angle
111.44
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsMgTlSe3
Cs
2.00 · 16.7%
Mg
2.00 · 16.7%
Tl
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1000
eV/atom
Formation energy
-0.7830
eV/atom
Corrected total energy
-39.9743
eV
Raw total energy
-39.9743
eV

Electronic Structure

Indirect band gap
0.5016
eV
Direct band gap
0.5016
eV
DOS at Fermi level
-0.1737
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_429_spg11

Decomposition

CsTlSe2 MgSe

Computed at

2022-07-06 03:49:27.211064

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: agm005034232).

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 agm005034232
data_agm005034232
_cell_length_a     4.13478
_cell_length_b     9.20198
_cell_length_c     11.47588
_cell_angle_alpha  111.43648
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       406.43145
_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
  Cs1 Cs 0.25000 0.23675 0.24172 1.00000
  Cs2 Cs 0.75000 0.76325 0.75828 1.00000
  Mg1 Mg 0.25000 0.64301 0.08584 1.00000
  Mg2 Mg 0.75000 0.35699 0.91416 1.00000
  Tl1 Tl 0.25000 0.15813 0.64895 1.00000
  Tl2 Tl 0.75000 0.84187 0.35105 1.00000
  Se1 Se 0.75000 0.87500 0.13388 1.00000
  Se2 Se 0.25000 0.12500 0.86612 1.00000
  Se3 Se 0.25000 0.80100 0.48639 1.00000
  Se4 Se 0.75000 0.19900 0.51361 1.00000
  Se5 Se 0.75000 0.49617 0.15691 1.00000
  Se6 Se 0.25000 0.50383 0.84309 1.00000
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