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Ca2Mn6Fe6P7

Alexandria ALEX

Alex-ID: agm009686340 · Space group: P-6 (#174)

Alexandria Database API

Basic Information

Formula
Ca2Mn6Fe6P7
Alex-ID
agm009686340
Elements
4
Sites
21
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
262.27
ų
Cell a
9.1004
Å
Cell b
9.1004
Å
Cell c
3.6567
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Mn6Fe6P7
Ca
2.00 · 9.5%
Mn
6.00 · 28.6%
Fe
6.00 · 28.6%
P
7.00 · 33.3%

Energy & Stability

Energy above hull
0.0577
eV/atom
Formation energy
-0.5736
eV/atom
Corrected total energy
-159.7131
eV
Raw total energy
-159.7131
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.9313
Total magnetisation
10.7341
μB

Additional Information

Prototype ID

A2B6C6D7_0_spg174

Decomposition

MnFeP Ca2Mn12P7 Ca(FeP)2 Mn

Computed at

2024-05-05 07:02:54.936755

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: agm009686340).

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 agm009686340
data_agm009686340
_cell_length_a     9.10044
_cell_length_b     9.10044
_cell_length_c     3.65669
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       262.26724
_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 0.00000 0.00000 0.00000 1.00000
  Ca2 Ca 0.33333 0.66667 0.50000 1.00000
  Mn1 Mn 0.71370 0.75768 0.50000 1.00000
  Mn2 Mn 0.24232 0.95602 0.50000 1.00000
  Mn3 Mn 0.04398 0.28630 0.50000 1.00000
  Mn4 Mn 0.94070 0.48708 0.50000 1.00000
  Mn5 Mn 0.51292 0.45362 0.50000 1.00000
  Mn6 Mn 0.54638 0.05930 0.50000 1.00000
  Fe1 Fe 0.76726 0.55789 0.00000 1.00000
  Fe2 Fe 0.44211 0.20937 0.00000 1.00000
  Fe3 Fe 0.79063 0.23274 0.00000 1.00000
  Fe4 Fe 0.10367 0.72864 0.00000 1.00000
  Fe5 Fe 0.27136 0.37503 0.00000 1.00000
  Fe6 Fe 0.62497 0.89633 0.00000 1.00000
  P1 P 0.66667 0.33333 0.50000 1.00000
  P2 P 0.06961 0.45923 0.00000 1.00000
  P3 P 0.54077 0.61038 0.00000 1.00000
  P4 P 0.38962 0.93039 0.00000 1.00000
  P5 P 0.95715 0.73729 0.50000 1.00000
  P6 P 0.26271 0.21986 0.50000 1.00000
  P7 P 0.78014 0.04285 0.50000 1.00000
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