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KNa2MoBr8

Alexandria ALEX

Alex-ID: agm004908387 · Space group: P2/m (#10)

Basic Information

Formula
KNa2MoBr8
Alex-ID
agm004908387
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
400.69
ų
Cell a
6.7205
Å
Cell b
6.3050
Å
Cell c
9.4753
Å
α angle
89.86
°
β angle
89.97
°
γ angle
93.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KNa2MoBr8
K
1.00 · 8.3%
Na
2.00 · 16.7%
Mo
1.00 · 8.3%
Br
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0774
eV/atom
Formation energy
-0.9627
eV/atom
Corrected total energy
-39.5072
eV
Raw total energy
-39.5072
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0104
eV
DOS at Fermi level
7.8610
Total magnetisation
2.1483
μB

Additional Information

Prototype ID

ABC2D8_380_spg10

Decomposition

KMoBr6 NaBr

Computed at

2023-01-08 23:14:12.743489

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: agm004908387).

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 agm004908387
data_agm004908387
_cell_length_a     6.72050
_cell_length_b     6.30498
_cell_length_c     9.47530
_cell_angle_alpha  89.86125
_cell_angle_beta   89.97453
_cell_angle_gamma  93.62017
_cell_volume       400.69057
_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
  K1 K 0.00000 0.00000 0.50000 1.00000
  Na1 Na 0.50004 0.49929 0.76369 1.00000
  Na2 Na 0.49996 0.50071 0.23631 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.13253 0.76406 0.19243 1.00000
  Br2 Br 0.67103 0.77368 0.99936 1.00000
  Br3 Br 0.86565 0.23439 0.19178 1.00000
  Br4 Br 0.86747 0.23594 0.80757 1.00000
  Br5 Br 0.32897 0.22632 0.00064 1.00000
  Br6 Br 0.13435 0.76561 0.80822 1.00000
  Br7 Br 0.52055 0.75406 0.49996 1.00000
  Br8 Br 0.47945 0.24594 0.50004 1.00000
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