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MnPH6CBr3

Alexandria ALEX

Alex-ID: agm007377899 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
MnPH6CBr3
Alex-ID
agm007377899
Elements
5
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
223.81
ų
Cell a
4.4465
Å
Cell b
6.8303
Å
Cell c
7.3922
Å
α angle
86.28
°
β angle
87.75
°
γ angle
91.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnPH6CBr3
Mn
1.00 · 8.3%
P
1.00 · 8.3%
H
6.00 · 50.0%
C
1.00 · 8.3%
Br
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0124
eV/atom
Formation energy
-0.4284
eV/atom
Corrected total energy
-53.4009
eV
Raw total energy
-53.4009
eV

Electronic Structure

Indirect band gap
2.2505
eV
Direct band gap
2.4082
eV
DOS at Fermi level
0.0000
Total magnetisation
5.0000
μB

Additional Information

Prototype ID

ABCD3E6_54_spg1

Decomposition

MnPH6CBr3

Computed at

2024-04-22 08:45:52.579067

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: agm007377899).

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 agm007377899
data_agm007377899
_cell_length_a     4.44648
_cell_length_b     6.83035
_cell_length_c     7.39223
_cell_angle_alpha  86.28168
_cell_angle_beta   87.75470
_cell_angle_gamma  91.15113
_cell_volume       223.80697
_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 0.52934 0.42702 0.41273 1.00000
  P1 P 0.89244 0.00921 0.88855 1.00000
  H1 H 0.90802 0.95998 0.21131 1.00000
  H2 H 0.22914 0.09577 0.11580 1.00000
  H3 H 0.20113 0.83186 0.09894 1.00000
  H4 H 0.69927 0.84776 0.86563 1.00000
  H5 H 0.09990 0.03097 0.73695 1.00000
  H6 H 0.72206 0.18108 0.89510 1.00000
  C1 C 0.07756 0.96980 0.09855 1.00000
  Br1 Br 0.52106 0.07173 0.50620 1.00000
  Br2 Br 0.02382 0.55807 0.54235 1.00000
  Br3 Br 0.53626 0.48674 0.07962 1.00000
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