KMo3Br7
Alexandria ALEXAlex-ID: agm005239441 · Space group: Pnnn (#48)
Basic Information
Formula
KMo3Br7
Alex-ID
agm005239441
Elements
3
Sites
88
Space group
Pnnn (#48)
Crystal system
orthorhombic
Volume
2,890.00
ų
Cell a
14.0517
Å
Cell b
14.3496
Å
Cell c
14.3328
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
KMo3Br7
K
8.00 · 9.1%
Mo
24.00 · 27.3%
Br
56.00 · 63.6%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.8666
eV/atom
Corrected total energy
-438.7033
eV
Raw total energy
-438.7033
eV
Electronic Structure
Indirect band gap
2.3224
eV
Direct band gap
2.3331
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB3C7_55_spg48
Decomposition
KMo3Br7
Computed at
2023-04-30 05:53:12.500945
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: agm005239441).
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 agm005239441
data_agm005239441
_cell_length_a 14.05170
_cell_length_b 14.34956
_cell_length_c 14.33280
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2890.00480
_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 0.50000 0.00000 0.00000 1.00000
K2 K 0.00000 0.50000 0.00000 1.00000
K3 K 0.75000 0.25000 0.25000 1.00000
K4 K 0.25000 0.75000 0.25000 1.00000
K5 K 0.50000 0.50000 0.50000 1.00000
K6 K 0.00000 0.00000 0.50000 1.00000
K7 K 0.75000 0.25000 0.75000 1.00000
K8 K 0.25000 0.75000 0.75000 1.00000
Mo1 Mo 0.62413 0.53962 0.02806 1.00000
Mo2 Mo 0.87587 0.96038 0.02806 1.00000
Mo3 Mo 0.52952 0.37973 0.04273 1.00000
Mo4 Mo 0.97048 0.12027 0.04273 1.00000
Mo5 Mo 0.46035 0.53384 0.12034 1.00000
Mo6 Mo 0.03965 0.96616 0.12034 1.00000
Mo7 Mo 0.46035 0.96616 0.37966 1.00000
Mo8 Mo 0.03965 0.53384 0.37966 1.00000
Mo9 Mo 0.52952 0.12027 0.45727 1.00000
Mo10 Mo 0.97048 0.37973 0.45727 1.00000
Mo11 Mo 0.87587 0.53962 0.47194 1.00000
Mo12 Mo 0.62413 0.96038 0.47194 1.00000
Mo13 Mo 0.37587 0.03962 0.52806 1.00000
Mo14 Mo 0.12413 0.46038 0.52806 1.00000
Mo15 Mo 0.02952 0.62027 0.54273 1.00000
Mo16 Mo 0.47048 0.87973 0.54273 1.00000
Mo17 Mo 0.96035 0.46616 0.62034 1.00000
Mo18 Mo 0.53965 0.03384 0.62034 1.00000
Mo19 Mo 0.96035 0.03384 0.87966 1.00000
Mo20 Mo 0.53965 0.46616 0.87966 1.00000
Mo21 Mo 0.47048 0.62027 0.95727 1.00000
Mo22 Mo 0.02952 0.87973 0.95727 1.00000
Mo23 Mo 0.12413 0.03962 0.97194 1.00000
Mo24 Mo 0.37587 0.46038 0.97194 1.00000
Br1 Br 0.19178 0.88641 0.04813 1.00000
Br2 Br 0.30822 0.61359 0.04813 1.00000
Br3 Br 0.79678 0.59247 0.06908 1.00000
Br4 Br 0.70322 0.90753 0.06908 1.00000
Br5 Br 0.57420 0.20934 0.09974 1.00000
Br6 Br 0.92580 0.29066 0.09974 1.00000
Br7 Br 0.55489 0.69070 0.10449 1.00000
Br8 Br 0.94511 0.80930 0.10449 1.00000
Br9 Br 0.36768 0.37507 0.13412 1.00000
Br10 Br 0.13232 0.12493 0.13412 1.00000
Br11 Br 0.88725 0.04551 0.19017 1.00000
Br12 Br 0.61275 0.45449 0.19017 1.00000
Br13 Br 0.09343 0.58217 0.20911 1.00000
Br14 Br 0.40657 0.91783 0.20911 1.00000
Br15 Br 0.40657 0.58217 0.29089 1.00000
Br16 Br 0.09343 0.91783 0.29089 1.00000
Br17 Br 0.61275 0.04551 0.30983 1.00000
Br18 Br 0.88725 0.45449 0.30983 1.00000
Br19 Br 0.36768 0.12493 0.36588 1.00000
Br20 Br 0.13232 0.37507 0.36588 1.00000
Br21 Br 0.94511 0.69070 0.39551 1.00000
Br22 Br 0.55489 0.80930 0.39551 1.00000
Br23 Br 0.92580 0.20934 0.40026 1.00000
Br24 Br 0.57420 0.29066 0.40026 1.00000
Br25 Br 0.70322 0.59247 0.43092 1.00000
Br26 Br 0.79678 0.90753 0.43092 1.00000
Br27 Br 0.30822 0.88641 0.45187 1.00000
Br28 Br 0.19178 0.61359 0.45187 1.00000
Br29 Br 0.80822 0.38641 0.54813 1.00000
Br30 Br 0.69178 0.11359 0.54813 1.00000
Br31 Br 0.20322 0.09247 0.56908 1.00000
Br32 Br 0.29678 0.40753 0.56908 1.00000
Br33 Br 0.42580 0.70934 0.59974 1.00000
Br34 Br 0.07420 0.79066 0.59974 1.00000
Br35 Br 0.44511 0.19070 0.60449 1.00000
Br36 Br 0.05489 0.30930 0.60449 1.00000
Br37 Br 0.86768 0.62493 0.63412 1.00000
Br38 Br 0.63232 0.87507 0.63412 1.00000
Br39 Br 0.11275 0.54551 0.69017 1.00000
Br40 Br 0.38725 0.95449 0.69017 1.00000
Br41 Br 0.90657 0.08217 0.70911 1.00000
Br42 Br 0.59343 0.41783 0.70911 1.00000
Br43 Br 0.59343 0.08217 0.79089 1.00000
Br44 Br 0.90657 0.41783 0.79089 1.00000
Br45 Br 0.38725 0.54551 0.80983 1.00000
Br46 Br 0.11275 0.95449 0.80983 1.00000
Br47 Br 0.86768 0.87507 0.86588 1.00000
Br48 Br 0.63232 0.62493 0.86588 1.00000
Br49 Br 0.05489 0.19070 0.89551 1.00000
Br50 Br 0.44511 0.30930 0.89551 1.00000
Br51 Br 0.07420 0.70934 0.90026 1.00000
Br52 Br 0.42580 0.79066 0.90026 1.00000
Br53 Br 0.29678 0.09247 0.93092 1.00000
Br54 Br 0.20322 0.40753 0.93092 1.00000
Br55 Br 0.69178 0.38641 0.95187 1.00000
Br56 Br 0.80822 0.11359 0.95187 1.00000
