Mo3(SeBr)10

Alexandria ALEX

Alex-ID: agm007992878 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Mo3(SeBr)10

Alex-ID

agm007992878

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

1,630.84

Å³

Cell a

10.3285

Cell b

10.3679

Cell c

16.8729

α angle

84.67

β angle

77.85

γ angle

67.42

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Mo3(SeBr)10

6.00 · 13.0%

20.00 · 43.5%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-0.3906

eV/atom

Corrected total energy

-186.2255

Raw total energy

-186.2255

Electronic Structure

Indirect band gap

1.4370

Direct band gap

1.4448

DOS at Fermi level

-0.0008

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A3B10C10_0_spg2

Decomposition

Mo3(SeBr)10

Computed at

2024-12-14 13:39:48

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: agm007992878).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm007992878
data_agm007992878
_cell_length_a     10.32850
_cell_length_b     10.36791
_cell_length_c     16.87287
_cell_angle_alpha  84.66884
_cell_angle_beta   77.85165
_cell_angle_gamma  67.42164
_cell_volume       1630.83892
_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
  Mo1 Mo 0.72388 0.73146 0.70711 1.00000
  Mo2 Mo 0.27612 0.26854 0.29289 1.00000
  Mo3 Mo 0.96256 0.51967 0.74614 1.00000
  Mo4 Mo 0.03744 0.48033 0.25386 1.00000
  Mo5 Mo 0.79764 0.73296 0.85479 1.00000
  Mo6 Mo 0.20236 0.26704 0.14521 1.00000
  Se1 Se 0.94331 0.76755 0.72211 1.00000
  Se2 Se 0.05669 0.23245 0.27789 1.00000
  Se3 Se 0.75711 0.47254 0.70841 1.00000
  Se4 Se 0.24289 0.52746 0.29159 1.00000
  Se5 Se 0.90085 0.54758 0.60053 1.00000
  Se6 Se 0.09915 0.45242 0.39947 1.00000
  Se7 Se 0.84645 0.47533 0.89121 1.00000
  Se8 Se 0.15355 0.52467 0.10879 1.00000
  Se9 Se 0.04454 0.54289 0.87836 1.00000
  Se10 Se 0.95546 0.45711 0.12164 1.00000
  Se11 Se 0.55167 0.73879 0.84155 1.00000
  Se12 Se 0.44833 0.26121 0.15845 1.00000
  Se13 Se 0.59477 0.94694 0.80538 1.00000
  Se14 Se 0.40523 0.05306 0.19462 1.00000
  Se15 Se 0.66911 0.94493 0.60394 1.00000
  Se16 Se 0.33089 0.05507 0.39606 1.00000
  Se17 Se 0.22250 0.44162 0.65555 1.00000
  Se18 Se 0.77750 0.55838 0.34445 1.00000
  Se19 Se 0.90135 0.88094 0.92406 1.00000
  Se20 Se 0.09865 0.11906 0.07594 1.00000
  Br1 Br 0.50363 0.78749 0.63341 1.00000
  Br2 Br 0.49637 0.21251 0.36659 1.00000
  Br3 Br 0.78236 0.86508 0.46859 1.00000
  Br4 Br 0.21764 0.13492 0.53141 1.00000
  Br5 Br 0.80348 0.09020 0.61659 1.00000
  Br6 Br 0.19652 0.90980 0.38341 1.00000
  Br7 Br 0.11504 0.24543 0.73511 1.00000
  Br8 Br 0.88496 0.75457 0.26489 1.00000
  Br9 Br 0.38437 0.43202 0.74152 1.00000
  Br10 Br 0.61563 0.56798 0.25848 1.00000
  Br11 Br 0.24488 0.63113 0.56422 1.00000
  Br12 Br 0.75512 0.36887 0.43578 1.00000
  Br13 Br 0.68992 0.79445 0.01068 1.00000
  Br14 Br 0.31008 0.20555 0.98932 1.00000
  Br15 Br 0.76207 0.12417 0.90573 1.00000
  Br16 Br 0.23793 0.87583 0.09427 1.00000
  Br17 Br 0.12904 0.87528 0.84162 1.00000
  Br18 Br 0.87096 0.12472 0.15838 1.00000
  Br19 Br 0.57984 0.43869 0.86825 1.00000
  Br20 Br 0.42016 0.56131 0.13175 1.00000

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