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TmMoBrO4

Alexandria ALEX

Alex-ID: agm019435652 · Space group: C2/m (#12)

Basic Information

Formula
TmMoBrO4
Alex-ID
agm019435652
Elements
4
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
319.14
ų
Cell a
6.1932
Å
Cell b
6.1932
Å
Cell c
10.0784
Å
α angle
66.40
°
β angle
113.60
°
γ angle
108.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmMoBrO4
Tm
2.00 · 14.3%
Mo
2.00 · 14.3%
Br
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0047
eV/atom
Formation energy
-2.5937
eV/atom
Corrected total energy
-109.9289
eV
Raw total energy
-97.2486
eV

Electronic Structure

Indirect band gap
2.8230
eV
Direct band gap
2.9766
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_10_spg148

Decomposition

Tm2(MoO4)3 MoBr5 TmBrO Br

Computed at

2024-12-09 05:32:44

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: agm019435652).

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 agm019435652
data_agm019435652
_cell_length_a     6.19321
_cell_length_b     6.19321
_cell_length_c     10.07843
_cell_angle_alpha  66.39561
_cell_angle_beta   113.60439
_cell_angle_gamma  108.27391
_cell_volume       319.13583
_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
  Tm1 Tm 0.81094 0.18906 0.77487 1.00000
  Tm2 Tm 0.18906 0.81094 0.22513 1.00000
  Mo1 Mo 0.37341 0.62659 0.67186 1.00000
  Mo2 Mo 0.62659 0.37341 0.32814 1.00000
  Br1 Br 0.86509 0.13491 0.07744 1.00000
  Br2 Br 0.13491 0.86509 0.92256 1.00000
  O1 O 0.75008 0.24992 0.53115 1.00000
  O2 O 0.24992 0.75008 0.46885 1.00000
  O3 O 0.86586 0.53735 0.24951 1.00000
  O4 O 0.43099 0.56901 0.28816 1.00000
  O5 O 0.53735 0.86586 0.75049 1.00000
  O6 O 0.46265 0.13414 0.24951 1.00000
  O7 O 0.56901 0.43099 0.71184 1.00000
  O8 O 0.13414 0.46265 0.75049 1.00000
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