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Sc2Mn6Cr6P7

Alexandria ALEX

Alex-ID: agm009688458 · Space group: P-6 (#174)

Alexandria Database API

Basic Information

Formula
Sc2Mn6Cr6P7
Alex-ID
agm009688458
Elements
4
Sites
21
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
263.31
ų
Cell a
9.3108
Å
Cell b
9.3108
Å
Cell c
3.5072
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2Mn6Cr6P7
Sc
2.00 · 9.5%
Mn
6.00 · 28.6%
Cr
6.00 · 28.6%
P
7.00 · 33.3%

Energy & Stability

Energy above hull
0.0197
eV/atom
Formation energy
-0.6402
eV/atom
Corrected total energy
-176.7338
eV
Raw total energy
-176.7338
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.2870
Total magnetisation
17.0465
μB

Additional Information

Prototype ID

A2B6C6D7_0_spg174

Decomposition

Sc6Mn30P19 Cr5P4 Cr3P ScP

Computed at

2024-11-01 01:26:22.446808

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: agm009688458).

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 agm009688458
data_agm009688458
_cell_length_a     9.31084
_cell_length_b     9.31084
_cell_length_c     3.50721
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       263.31136
_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
  Sc1 Sc 0.00000 0.00000 0.50000 1.00000
  Sc2 Sc 0.33333 0.66667 0.00000 1.00000
  Mn1 Mn 0.71726 0.95352 0.00000 1.00000
  Mn2 Mn 0.23626 0.28274 0.00000 1.00000
  Mn3 Mn 0.04648 0.76374 0.00000 1.00000
  Mn4 Mn 0.94533 0.45233 0.00000 1.00000
  Mn5 Mn 0.50701 0.05467 0.00000 1.00000
  Mn6 Mn 0.54767 0.49299 0.00000 1.00000
  Cr1 Cr 0.75793 0.21078 0.50000 1.00000
  Cr2 Cr 0.45284 0.24207 0.50000 1.00000
  Cr3 Cr 0.78922 0.54716 0.50000 1.00000
  Cr4 Cr 0.09750 0.37816 0.50000 1.00000
  Cr5 Cr 0.28066 0.90250 0.50000 1.00000
  Cr6 Cr 0.62184 0.71934 0.50000 1.00000
  P1 P 0.66667 0.33333 0.00000 1.00000
  P2 P 0.08605 0.62390 0.50000 1.00000
  P3 P 0.53784 0.91395 0.50000 1.00000
  P4 P 0.37610 0.46216 0.50000 1.00000
  P5 P 0.95171 0.20386 0.00000 1.00000
  P6 P 0.25215 0.04829 0.00000 1.00000
  P7 P 0.79614 0.74785 0.00000 1.00000
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