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Cs2TlAsCO7

Alexandria ALEX

Alex-ID: agm010901474 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Cs2TlAsCO7
Alex-ID
agm010901474
Elements
5
Sites
24
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
478.49
ų
Cell a
7.6254
Å
Cell b
5.9505
Å
Cell c
10.5473
Å
α angle
91.11
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2TlAsCO7
Cs
4.00 · 16.7%
Tl
2.00 · 8.3%
As
2.00 · 8.3%
C
2.00 · 8.3%
O
14.00 · 58.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.8018
eV/atom
Corrected total energy
-148.5622
eV
Raw total energy
-138.7302
eV

Electronic Structure

Indirect band gap
0.9116
eV
Direct band gap
0.9358
eV
DOS at Fermi level
-0.2448
Total magnetisation
0.0327
μB

Additional Information

Prototype ID

ABCD2E7_102_spg11

Decomposition

Cs2TlAsCO7

Computed at

2024-04-21 13:28:17.230488

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: agm010901474).

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 agm010901474
data_agm010901474
_cell_length_a     7.62541
_cell_length_b     5.95048
_cell_length_c     10.54731
_cell_angle_alpha  91.11250
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       478.49209
_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 0.48694 0.22633 0.17900 1.00000
  Cs2 Cs 0.01306 0.22633 0.17900 1.00000
  Cs3 Cs 0.98694 0.77367 0.82100 1.00000
  Cs4 Cs 0.51306 0.77367 0.82100 1.00000
  Tl1 Tl 0.75000 0.78696 0.39266 1.00000
  Tl2 Tl 0.25000 0.21304 0.60734 1.00000
  As1 As 0.25000 0.72753 0.43388 1.00000
  As2 As 0.75000 0.27247 0.56612 1.00000
  C1 C 0.75000 0.67585 0.10427 1.00000
  C2 C 0.25000 0.32415 0.89573 1.00000
  O1 O 0.25000 0.46942 0.98646 1.00000
  O2 O 0.75000 0.88859 0.09289 1.00000
  O3 O 0.75000 0.58245 0.22086 1.00000
  O4 O 0.43454 0.81152 0.35471 1.00000
  O5 O 0.06546 0.81152 0.35471 1.00000
  O6 O 0.75000 0.15652 0.41110 1.00000
  O7 O 0.25000 0.43382 0.44159 1.00000
  O8 O 0.75000 0.56618 0.55841 1.00000
  O9 O 0.25000 0.84348 0.58890 1.00000
  O10 O 0.93454 0.18848 0.64529 1.00000
  O11 O 0.56546 0.18848 0.64529 1.00000
  O12 O 0.25000 0.41755 0.77914 1.00000
  O13 O 0.25000 0.11141 0.90711 1.00000
  O14 O 0.75000 0.53058 0.01354 1.00000
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