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La2Mn6Co6As7

Alexandria ALEX

Alex-ID: agm009698358 · Space group: P-6 (#174)

Alexandria Database API

Basic Information

Formula
La2Mn6Co6As7
Alex-ID
agm009698358
Elements
4
Sites
21
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
310.64
ų
Cell a
9.6448
Å
Cell b
9.6448
Å
Cell c
3.8560
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Mn6Co6As7
La
2.00 · 9.5%
Mn
6.00 · 28.6%
Co
6.00 · 28.6%
As
7.00 · 33.3%

Energy & Stability

Energy above hull
0.0592
eV/atom
Formation energy
-0.4309
eV/atom
Corrected total energy
-149.2107
eV
Raw total energy
-149.2107
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
16.5292
Total magnetisation
18.9294
μB

Additional Information

Prototype ID

A2B6C6D7_0_spg174

Decomposition

Mn3Co2 MnCoAs LaAs Co

Computed at

2024-09-30 13:30:56.883494

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: agm009698358).

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 agm009698358
data_agm009698358
_cell_length_a     9.64480
_cell_length_b     9.64480
_cell_length_c     3.85605
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       310.64138
_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
  La1 La 0.00000 0.00000 0.00000 1.00000
  La2 La 0.33333 0.66667 0.50000 1.00000
  Mn1 Mn 0.76691 0.54610 0.00000 1.00000
  Mn2 Mn 0.45390 0.22081 0.00000 1.00000
  Mn3 Mn 0.77919 0.23309 0.00000 1.00000
  Mn4 Mn 0.08926 0.70756 0.00000 1.00000
  Mn5 Mn 0.29244 0.38170 0.00000 1.00000
  Mn6 Mn 0.61830 0.91074 0.00000 1.00000
  Co1 Co 0.71682 0.77158 0.50000 1.00000
  Co2 Co 0.22842 0.94524 0.50000 1.00000
  Co3 Co 0.05476 0.28318 0.50000 1.00000
  Co4 Co 0.94341 0.48772 0.50000 1.00000
  Co5 Co 0.51228 0.45570 0.50000 1.00000
  Co6 Co 0.54430 0.05659 0.50000 1.00000
  As1 As 0.66667 0.33333 0.50000 1.00000
  As2 As 0.06901 0.43879 0.00000 1.00000
  As3 As 0.56121 0.63022 0.00000 1.00000
  As4 As 0.36978 0.93099 0.00000 1.00000
  As5 As 0.94920 0.73675 0.50000 1.00000
  As6 As 0.26325 0.21245 0.50000 1.00000
  As7 As 0.78755 0.05080 0.50000 1.00000
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