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Ca2Mn6Ni6As7

Alexandria ALEX

Alex-ID: agm009685993 · Space group: P-6 (#174)

Alexandria Database API

Basic Information

Formula
Ca2Mn6Ni6As7
Alex-ID
agm009685993
Elements
4
Sites
21
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
306.32
ų
Cell a
9.6138
Å
Cell b
9.6138
Å
Cell c
3.8270
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Mn6Ni6As7
Ca
2.00 · 9.5%
Mn
6.00 · 28.6%
Ni
6.00 · 28.6%
As
7.00 · 33.3%

Energy & Stability

Energy above hull
0.0022
eV/atom
Formation energy
-0.4268
eV/atom
Corrected total energy
-135.2349
eV
Raw total energy
-135.2349
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.8796
Total magnetisation
16.3327
μB

Additional Information

Prototype ID

A2B6C6D7_0_spg174

Decomposition

CaMn(NiAs)2 Mn4Ni2As3

Computed at

2025-02-28 11:33:56

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: agm009685993).

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 agm009685993
data_agm009685993
_cell_length_a     9.61383
_cell_length_b     9.61383
_cell_length_c     3.82700
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       306.32451
_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
  Ca1 Ca 0.66667 0.33333 0.50000 1.00000
  Ca2 Ca 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.11571 0.54627 0.50000 1.00000
  Mn2 Mn 0.45373 0.56944 0.50000 1.00000
  Mn3 Mn 0.43056 0.88429 0.50000 1.00000
  Mn4 Mn 0.95671 0.71113 0.50000 1.00000
  Mn5 Mn 0.28887 0.24559 0.50000 1.00000
  Mn6 Mn 0.75441 0.04329 0.50000 1.00000
  Ni1 Ni 0.89827 0.28470 0.00000 1.00000
  Ni2 Ni 0.71530 0.61357 0.00000 1.00000
  Ni3 Ni 0.38643 0.10173 0.00000 1.00000
  Ni4 Ni 0.17688 0.78853 0.00000 1.00000
  Ni5 Ni 0.21147 0.38835 0.00000 1.00000
  Ni6 Ni 0.61165 0.82312 0.00000 1.00000
  As1 As 0.33333 0.66667 0.00000 1.00000
  As2 As 0.21621 0.96432 0.50000 1.00000
  As3 As 0.03568 0.25189 0.50000 1.00000
  As4 As 0.74811 0.78379 0.50000 1.00000
  As5 As 0.92334 0.54391 0.00000 1.00000
  As6 As 0.45609 0.37943 0.00000 1.00000
  As7 As 0.62057 0.07666 0.00000 1.00000
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