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CaMn

Alexandria ALEX

Alex-ID: agm005498846 · Space group: P2_13 (#198)

Basic Information

Formula
CaMn
Alex-ID
agm005498846
Elements
2
Sites
8
Space group
P2_13 (#198)
Crystal system
cubic
Volume
205.77
ų
Cell a
5.9038
Å
Cell b
5.9038
Å
Cell c
5.9038
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaMn
Ca
4.00 · 50.0%
Mn
4.00 · 50.0%

Energy & Stability

Energy above hull
0.6353
eV/atom
Formation energy
0.6353
eV/atom
Corrected total energy
-39.6044
eV
Raw total energy
-39.6044
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.3605
Total magnetisation
15.2244
μB

Additional Information

Prototype ID

AB_9_spg198

Decomposition

Mn Ca

Computed at

2023-03-18 09:38:34.756418

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: agm005498846).

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 agm005498846
data_agm005498846
_cell_length_a     5.90379
_cell_length_b     5.90379
_cell_length_c     5.90379
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       205.77474
_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 0.08937 0.58937 0.91063 1.00000
  Ca2 Ca 0.41063 0.41063 0.41063 1.00000
  Ca3 Ca 0.91063 0.08937 0.58937 1.00000
  Ca4 Ca 0.58937 0.91063 0.08937 1.00000
  Mn1 Mn 0.39838 0.89838 0.60162 1.00000
  Mn2 Mn 0.10162 0.10162 0.10162 1.00000
  Mn3 Mn 0.60162 0.39838 0.89838 1.00000
  Mn4 Mn 0.89838 0.60162 0.39838 1.00000
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