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Ca5Mn3

Alexandria ALEX

Alex-ID: agm005523218 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Ca5Mn3
Alex-ID
agm005523218
Elements
2
Sites
16
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
474.13
ų
Cell a
9.2053
Å
Cell b
9.2052
Å
Cell c
6.4611
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca5Mn3
Ca
10.00 · 62.5%
Mn
6.00 · 37.5%

Energy & Stability

Energy above hull
0.4166
eV/atom
Formation energy
0.4166
eV/atom
Corrected total energy
-68.3726
eV
Raw total energy
-68.3726
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
17.4383
Total magnetisation
22.0549
μB

Additional Information

Prototype ID

A3B5_120_spg193

Decomposition

Mn Ca

Computed at

2023-07-12 06:00:09

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: agm005523218).

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 agm005523218
data_agm005523218
_cell_length_a     9.20528
_cell_length_b     9.20516
_cell_length_c     6.46107
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00120
_cell_volume       474.13060
_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 0.33333 0.66667 0.00000 1.00000
  Ca2 Ca 0.66667 0.33333 0.50000 1.00000
  Ca3 Ca 0.66667 0.33333 0.00000 1.00000
  Ca4 Ca 0.33333 0.66667 0.50000 1.00000
  Ca5 Ca 0.25096 1.00000 0.25000 1.00000
  Ca6 Ca 0.74906 0.00000 0.75000 1.00000
  Ca7 Ca 1.00000 0.25091 0.25000 1.00000
  Ca8 Ca 0.74907 0.74905 0.25000 1.00000
  Ca9 Ca 0.25090 0.25089 0.75000 1.00000
  Ca10 Ca 0.00001 0.74909 0.75000 1.00000
  Mn1 Mn 0.58951 1.00000 0.25000 1.00000
  Mn2 Mn 0.41059 1.00000 0.75000 1.00000
  Mn3 Mn 0.00000 0.58951 0.25000 1.00000
  Mn4 Mn 0.41046 0.41048 0.25000 1.00000
  Mn5 Mn 0.58950 0.58951 0.75000 1.00000
  Mn6 Mn 1.00000 0.41054 0.75000 1.00000
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