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MnCuH8(BrO)4

Alexandria ALEX

Alex-ID: agm006326239 · Space group: P-1 (#2)

Basic Information

Formula
MnCuH8(BrO)4
Alex-ID
agm006326239
Elements
5
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
259.88
ų
Cell a
4.1324
Å
Cell b
7.2937
Å
Cell c
9.0674
Å
α angle
93.71
°
β angle
96.97
°
γ angle
105.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnCuH8(BrO)4
Mn
1.00 · 5.6%
Cu
1.00 · 5.6%
H
8.00 · 44.4%
Br
4.00 · 22.2%
O
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0355
eV/atom
Formation energy
-1.0991
eV/atom
Corrected total energy
-85.5554
eV
Raw total energy
-81.0654
eV

Electronic Structure

Indirect band gap
0.2665
eV
Direct band gap
0.3110
eV
DOS at Fermi level
1.2916
Total magnetisation
6.0351
μB

Additional Information

Prototype ID

ABC4D4E8_3_spg2

Decomposition

CuBr2 MnH2Br2O H2O

Computed at

2024-02-25 01:48:17

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: agm006326239).

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 agm006326239
data_agm006326239
_cell_length_a     4.13235
_cell_length_b     7.29371
_cell_length_c     9.06737
_cell_angle_alpha  93.70510
_cell_angle_beta   96.97487
_cell_angle_gamma  105.62928
_cell_volume       259.88140
_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
  Mn1 Mn 0.00000 0.00000 0.50000 1.00000
  Cu1 Cu 0.50000 0.00000 0.00000 1.00000
  H1 H 0.10837 0.66088 0.89101 1.00000
  H2 H 0.30956 0.55054 0.27683 1.00000
  H3 H 0.33755 0.64935 0.04290 1.00000
  H4 H 0.42550 0.40967 0.16298 1.00000
  H5 H 0.57450 0.59033 0.83702 1.00000
  H6 H 0.66245 0.35065 0.95710 1.00000
  H7 H 0.69044 0.44946 0.72317 1.00000
  H8 H 0.89163 0.33912 0.10899 1.00000
  Br1 Br 0.05843 0.04820 0.80810 1.00000
  Br2 Br 0.37566 0.74236 0.50102 1.00000
  Br3 Br 0.62434 0.25764 0.49898 1.00000
  Br4 Br 0.94157 0.95180 0.19190 1.00000
  O1 O 0.34372 0.71685 0.94904 1.00000
  O2 O 0.26841 0.48969 0.17262 1.00000
  O3 O 0.73159 0.51031 0.82738 1.00000
  O4 O 0.65628 0.28315 0.05096 1.00000
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