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DyTl(CO3)2

Alexandria ALEX

Alex-ID: agm004945142 · Space group: C2/c (#15)

Basic Information

Formula
DyTl(CO3)2
Alex-ID
agm004945142
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
280.21
ų
Cell a
6.4626
Å
Cell b
6.4626
Å
Cell c
7.2163
Å
α angle
104.33
°
β angle
104.33
°
γ angle
93.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyTl(CO3)2
Dy
2.00 · 10.0%
Tl
2.00 · 10.0%
C
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0049
eV/atom
Formation energy
-2.3614
eV/atom
Corrected total energy
-157.5625
eV
Raw total energy
-149.1350
eV

Electronic Structure

Indirect band gap
4.2179
eV
Direct band gap
4.3633
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_485_spg15

Decomposition

DyTl(CO3)2

Computed at

2022-07-21 20:33:56.031834

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: agm004945142).

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 agm004945142
data_agm004945142
_cell_length_a     6.46258
_cell_length_b     6.46258
_cell_length_c     7.21631
_cell_angle_alpha  104.33446
_cell_angle_beta   104.33446
_cell_angle_gamma  93.91188
_cell_volume       280.20880
_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
  Dy1 Dy 0.59456 0.40544 0.25000 1.00000
  Dy2 Dy 0.40544 0.59456 0.75000 1.00000
  Tl1 Tl 0.10649 0.89351 0.25000 1.00000
  Tl2 Tl 0.89351 0.10649 0.75000 1.00000
  C1 C 0.40077 0.14789 0.75654 1.00000
  C2 C 0.85211 0.59923 0.74346 1.00000
  C3 C 0.59923 0.85211 0.24346 1.00000
  C4 C 0.14789 0.40077 0.25654 1.00000
  O1 O 0.94804 0.39945 0.24556 1.00000
  O2 O 0.60055 0.05196 0.25444 1.00000
  O3 O 0.05196 0.60055 0.75444 1.00000
  O4 O 0.39945 0.94804 0.74556 1.00000
  O5 O 0.21828 0.27160 0.12400 1.00000
  O6 O 0.72840 0.78172 0.37600 1.00000
  O7 O 0.78172 0.72840 0.87600 1.00000
  O8 O 0.27160 0.21828 0.62400 1.00000
  O9 O 0.29892 0.53649 0.40208 1.00000
  O10 O 0.46351 0.70108 0.09792 1.00000
  O11 O 0.70108 0.46351 0.59792 1.00000
  O12 O 0.53649 0.29892 0.90208 1.00000
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