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CaTlMoO4

Alexandria ALEX

Alex-ID: agm005050720 · Space group: P2_1/m (#11)

Basic Information

Formula
CaTlMoO4
Alex-ID
agm005050720
Elements
4
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
299.89
ų
Cell a
6.6217
Å
Cell b
6.0646
Å
Cell c
7.5635
Å
α angle
90.00
°
β angle
99.12
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaTlMoO4
Ca
2.00 · 14.3%
Tl
2.00 · 14.3%
Mo
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1695
eV/atom
Formation energy
-2.1449
eV/atom
Corrected total energy
-100.0935
eV
Raw total energy
-87.4131
eV

Electronic Structure

Indirect band gap
1.7192
eV
Direct band gap
1.8548
eV
DOS at Fermi level
0.0000
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABCD4_690_spg11

Decomposition

CaMoO4 Tl

Computed at

2022-07-15 22:17:35.579319

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: agm005050720).

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 agm005050720
data_agm005050720
_cell_length_a     6.62167
_cell_length_b     6.06461
_cell_length_c     7.56345
_cell_angle_alpha  90.00000
_cell_angle_beta   99.12423
_cell_angle_gamma  90.00000
_cell_volume       299.88859
_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
  Ca1 Ca 0.85871 0.75000 0.41418 1.00000
  Ca2 Ca 0.14129 0.25000 0.58582 1.00000
  Tl1 Tl 0.75393 0.75000 0.87954 1.00000
  Tl2 Tl 0.24607 0.25000 0.12046 1.00000
  Mo1 Mo 0.34275 0.75000 0.39956 1.00000
  Mo2 Mo 0.65725 0.25000 0.60044 1.00000
  O1 O 0.86589 0.47869 0.63855 1.00000
  O2 O 0.13411 0.97869 0.36145 1.00000
  O3 O 0.13411 0.52131 0.36145 1.00000
  O4 O 0.86589 0.02131 0.63855 1.00000
  O5 O 0.52370 0.75000 0.24146 1.00000
  O6 O 0.47630 0.25000 0.75854 1.00000
  O7 O 0.44559 0.75000 0.63470 1.00000
  O8 O 0.55441 0.25000 0.36530 1.00000
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