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Mn6BP

Alexandria ALEX

Alex-ID: agm005242534 · Space group: C2 (#5)

Basic Information

Formula
Mn6BP
Alex-ID
agm005242534
Elements
3
Sites
16
Space group
C2 (#5)
Crystal system
monoclinic
Volume
162.90
ų
Cell a
4.2869
Å
Cell b
6.6024
Å
Cell c
6.4542
Å
α angle
94.57
°
β angle
109.40
°
γ angle
71.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn6BP
Mn
12.00 · 75.0%
B
2.00 · 12.5%
P
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0341
eV/atom
Formation energy
-0.3044
eV/atom
Corrected total energy
-139.0803
eV
Raw total energy
-139.0803
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0104
eV
DOS at Fermi level
16.7488
Total magnetisation
0.2119
μB

Additional Information

Prototype ID

ABC6_536_spg5

Decomposition

Mn3P Mn2B Mn

Computed at

2024-10-03 22:50:59

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: agm005242534).

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 agm005242534
data_agm005242534
_cell_length_a     4.28689
_cell_length_b     6.60245
_cell_length_c     6.45417
_cell_angle_alpha  94.57249
_cell_angle_beta   109.39640
_cell_angle_gamma  71.05602
_cell_volume       162.89660
_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 0.65138 0.38281 0.67771 1.00000
  Mn2 Mn 0.35648 0.61719 0.32229 1.00000
  Mn3 Mn 0.01151 0.33838 0.38409 1.00000
  Mn4 Mn 0.96579 0.66162 0.61591 1.00000
  Mn5 Mn 0.06530 0.40231 0.03597 1.00000
  Mn6 Mn 0.43163 0.59769 0.96403 1.00000
  Mn7 Mn 0.97376 0.94417 0.38486 1.00000
  Mn8 Mn 0.53307 0.05583 0.61514 1.00000
  Mn9 Mn 0.68393 0.18621 0.01568 1.00000
  Mn10 Mn 0.85446 0.81379 0.98432 1.00000
  Mn11 Mn 0.34717 0.96006 0.18434 1.00000
  Mn12 Mn 0.12289 0.03994 0.81566 1.00000
  B1 B 0.21428 0.33361 0.74760 1.00000
  B2 B 0.80029 0.66639 0.25240 1.00000
  P1 P 0.53412 0.25032 0.33050 1.00000
  P2 P 0.45394 0.74968 0.66950 1.00000
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