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TiTl2Cr9Se16

Alexandria ALEX

Alex-ID: agm020520554 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
TiTl2Cr9Se16
Alex-ID
agm020520554
Elements
4
Sites
28
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
608.47
ų
Cell a
9.1129
Å
Cell b
3.6499
Å
Cell c
18.8769
Å
α angle
90.00
°
β angle
104.28
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiTl2Cr9Se16
Ti
1.00 · 3.6%
Tl
2.00 · 7.1%
Cr
9.00 · 32.1%
Se
16.00 · 57.1%

Energy & Stability

Energy above hull
0.0071
eV/atom
Formation energy
-0.5839
eV/atom
Corrected total energy
-171.4376
eV
Raw total energy
-171.4376
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
6.4788
Total magnetisation
27.0700
μB

Additional Information

Prototype ID

AB2C9D16_1_spg10

Decomposition

Ti4TlSe8 TlCr5Se8 Cr

Computed at

2025-02-06 18:45:52

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: agm020520554).

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 agm020520554
data_agm020520554
_cell_length_a     9.11292
_cell_length_b     3.64993
_cell_length_c     18.87692
_cell_angle_alpha  90.00000
_cell_angle_beta   104.28367
_cell_angle_gamma  90.00000
_cell_volume       608.46604
_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
  Ti1 Ti 0.50000 0.50000 0.00000 1.00000
  Tl1 Tl 0.00000 0.50000 0.50000 1.00000
  Tl2 Tl 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.17464 0.50000 0.29445 1.00000
  Cr2 Cr 0.15564 0.00000 0.79518 1.00000
  Cr3 Cr 0.84436 0.00000 0.20482 1.00000
  Cr4 Cr 0.82536 0.50000 0.70555 1.00000
  Cr5 Cr 0.53067 0.50000 0.34203 1.00000
  Cr6 Cr 0.51235 0.00000 0.84426 1.00000
  Cr7 Cr 0.48765 0.00000 0.15574 1.00000
  Cr8 Cr 0.46933 0.50000 0.65797 1.00000
  Cr9 Cr 0.50000 0.00000 0.50000 1.00000
  Se1 Se 0.32437 0.50000 0.08780 1.00000
  Se2 Se 0.32010 0.00000 0.58376 1.00000
  Se3 Se 0.67990 0.00000 0.41624 1.00000
  Se4 Se 0.67563 0.50000 0.91220 1.00000
  Se5 Se 0.66310 0.50000 0.23705 1.00000
  Se6 Se 0.64498 0.00000 0.73917 1.00000
  Se7 Se 0.35502 0.00000 0.26083 1.00000
  Se8 Se 0.33690 0.50000 0.76295 1.00000
  Se9 Se 0.99922 0.50000 0.16943 1.00000
  Se10 Se 0.98196 0.00000 0.67050 1.00000
  Se11 Se 0.01804 0.00000 0.32950 1.00000
  Se12 Se 0.00078 0.50000 0.83057 1.00000
  Se13 Se 0.34895 0.50000 0.42366 1.00000
  Se14 Se 0.32915 0.00000 0.92557 1.00000
  Se15 Se 0.67085 0.00000 0.07443 1.00000
  Se16 Se 0.65105 0.50000 0.57634 1.00000
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