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Ca3Mn4

Alexandria ALEX

Alex-ID: agm005487635 · Space group: I4/mmm (#139)

Basic Information

Formula
Ca3Mn4
Alex-ID
agm005487635
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
167.00
ų
Cell a
14.3045
Å
Cell b
14.3045
Å
Cell c
14.3045
Å
α angle
166.18
°
β angle
166.18
°
γ angle
19.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Mn4
Ca
3.00 · 42.9%
Mn
4.00 · 57.1%

Energy & Stability

Energy above hull
0.5067
eV/atom
Formation energy
0.5067
eV/atom
Corrected total energy
-39.1373
eV
Raw total energy
-39.1373
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0131
eV
DOS at Fermi level
8.2755
Total magnetisation
15.1270
μB

Additional Information

Prototype ID

A3B4_17_spg139

Decomposition

Mn Ca

Computed at

2023-03-19 10:08:55.459189

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: agm005487635).

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 agm005487635
data_agm005487635
_cell_length_a     14.30450
_cell_length_b     14.30450
_cell_length_c     14.30450
_cell_angle_alpha  166.17966
_cell_angle_beta   166.17966
_cell_angle_gamma  19.59289
_cell_volume       167.00299
_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 0.69259 0.69259 0.00000 1.00000
  Ca3 Ca 0.30741 0.30741 0.00000 1.00000
  Mn1 Mn 0.88019 0.88019 0.00000 1.00000
  Mn2 Mn 0.11981 0.11981 0.00000 1.00000
  Mn3 Mn 0.57628 0.57628 0.00000 1.00000
  Mn4 Mn 0.42372 0.42372 0.00000 1.00000
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