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Ca8MnNi4

Alexandria ALEX

Alex-ID: agm097789552 · Space group: Pm (#6)

Basic Information

Formula
Ca8MnNi4
Alex-ID
agm097789552
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
356.31
ų
Cell a
3.9346
Å
Cell b
9.9095
Å
Cell c
9.8016
Å
α angle
68.80
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca8MnNi4
Ca
8.00 · 61.5%
Mn
1.00 · 7.7%
Ni
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1604
eV/atom
Formation energy
0.0387
eV/atom
Corrected total energy
-47.8186
eV
Raw total energy
-47.8186
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
8.7547
Total magnetisation
3.6006
μB

Additional Information

Prototype ID

AB4C8_774_spg1

Decomposition

Ca2Ni Mn

Computed at

2025-06-02 15:02:34

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: agm097789552).

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 agm097789552
data_agm097789552
_cell_length_a     3.93459
_cell_length_b     9.90952
_cell_length_c     9.80162
_cell_angle_alpha  68.80433
_cell_angle_beta   89.99968
_cell_angle_gamma  90.00295
_cell_volume       356.31183
_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 0.38454 0.35991 0.06578 1.00000
  Ca2 Ca 0.38460 0.72536 0.17308 1.00000
  Ca3 Ca 0.38464 0.66150 0.56325 1.00000
  Ca4 Ca 0.38471 0.99043 0.70551 1.00000
  Ca5 Ca 0.88458 0.00854 0.28241 1.00000
  Ca6 Ca 0.38454 0.34563 0.41598 1.00000
  Ca7 Ca 0.88466 0.29815 0.76317 1.00000
  Ca8 Ca 0.88461 0.68020 0.88304 1.00000
  Mn1 Mn 0.38470 0.07096 0.99634 1.00000
  Ni1 Ni 0.88469 0.95511 0.96274 1.00000
  Ni2 Ni 0.88453 0.49498 0.19338 1.00000
  Ni3 Ni 0.88452 0.55207 0.40689 1.00000
  Ni4 Ni 0.88468 0.85717 0.58845 1.00000
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