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Ca5Mn4

Alexandria ALEX

Alex-ID: agm005503880 · Space group: I4/mmm (#139)

Basic Information

Formula
Ca5Mn4
Alex-ID
agm005503880
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
233.74
ų
Cell a
7.4338
Å
Cell b
7.4338
Å
Cell c
7.4338
Å
α angle
95.73
°
β angle
95.73
°
γ angle
143.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca5Mn4
Ca
5.00 · 55.6%
Mn
4.00 · 44.4%

Energy & Stability

Energy above hull
0.5036
eV/atom
Formation energy
0.5036
eV/atom
Corrected total energy
-42.1557
eV
Raw total energy
-42.1557
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.0937
Total magnetisation
14.8420
μB

Additional Information

Prototype ID

A4B5_4_spg139

Decomposition

Mn Ca

Computed at

2023-03-19 12:15:22.228231

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: agm005503880).

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 agm005503880
data_agm005503880
_cell_length_a     7.43380
_cell_length_b     7.43380
_cell_length_c     7.43380
_cell_angle_alpha  95.73310
_cell_angle_beta   95.73310
_cell_angle_gamma  143.15023
_cell_volume       233.73656
_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 0.32517 0.67483 0.00000 1.00000
  Ca3 Ca 0.67483 0.32517 0.00000 1.00000
  Ca4 Ca 0.67483 0.67483 0.34967 1.00000
  Ca5 Ca 0.32517 0.32517 0.65033 1.00000
  Mn1 Mn 0.36968 0.00000 0.36968 1.00000
  Mn2 Mn 0.63032 0.00000 0.63032 1.00000
  Mn3 Mn 0.00000 0.63032 0.63032 1.00000
  Mn4 Mn 0.00000 0.36968 0.36968 1.00000
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