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CaMn

Alexandria ALEX

Alex-ID: agm004448432 · Space group: Fmmm (#69)

Basic Information

Formula
CaMn
Alex-ID
agm004448432
Elements
2
Sites
16
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
396.83
ų
Cell a
16.3391
Å
Cell b
6.4557
Å
Cell c
3.7621
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaMn
Ca
8.00 · 50.0%
Mn
8.00 · 50.0%

Energy & Stability

Energy above hull
0.3083
eV/atom
Formation energy
0.3083
eV/atom
Corrected total energy
-84.4404
eV
Raw total energy
-84.4404
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
26.0241
Total magnetisation
2.4089
μB

Additional Information

Prototype ID

AB_787_spg69

Decomposition

Mn Ca

Computed at

2022-05-29 15:48:36.790796

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: agm004448432).

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 agm004448432
data_agm004448432
_cell_length_a     16.33907
_cell_length_b     6.45575
_cell_length_c     3.76208
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       396.82784
_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 0.86347 0.00000 0.00000 1.00000
  Ca2 Ca 0.13653 0.00000 0.00000 1.00000
  Ca3 Ca 0.86347 0.50000 0.50000 1.00000
  Ca4 Ca 0.13653 0.50000 0.50000 1.00000
  Ca5 Ca 0.36347 0.00000 0.50000 1.00000
  Ca6 Ca 0.63653 0.00000 0.50000 1.00000
  Ca7 Ca 0.36347 0.50000 0.00000 1.00000
  Ca8 Ca 0.63653 0.50000 0.00000 1.00000
  Mn1 Mn 0.00000 0.66707 0.00000 1.00000
  Mn2 Mn 0.00000 0.33293 0.00000 1.00000
  Mn3 Mn 0.00000 0.16707 0.50000 1.00000
  Mn4 Mn 0.00000 0.83293 0.50000 1.00000
  Mn5 Mn 0.50000 0.66707 0.50000 1.00000
  Mn6 Mn 0.50000 0.33293 0.50000 1.00000
  Mn7 Mn 0.50000 0.16707 0.00000 1.00000
  Mn8 Mn 0.50000 0.83293 0.00000 1.00000
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