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CaMn2(NiSb)2

Alexandria ALEX

Alex-ID: agm024400013 · Space group: R-3m (#166)

Basic Information

Formula
CaMn2(NiSb)2
Alex-ID
agm024400013
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
130.01
ų
Cell a
8.7736
Å
Cell b
8.7736
Å
Cell c
8.7736
Å
α angle
27.83
°
β angle
27.83
°
γ angle
27.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaMn2(NiSb)2
Ca
1.00 · 14.3%
Mn
2.00 · 28.6%
Ni
2.00 · 28.6%
Sb
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0472
eV/atom
Formation energy
-0.3416
eV/atom
Corrected total energy
-42.5447
eV
Raw total energy
-42.5447
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1845
Total magnetisation
7.7173
μB

Additional Information

Prototype ID

AB2C2D2_72_spg166

Decomposition

MnNiSb Ca14MnSb11 Mn3Ni5 Mn

Computed at

2025-06-09 12:41:25

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: agm024400013).

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 agm024400013
data_agm024400013
_cell_length_a     8.77364
_cell_length_b     8.77364
_cell_length_c     8.77364
_cell_angle_alpha  27.83375
_cell_angle_beta   27.83375
_cell_angle_gamma  27.83375
_cell_volume       130.01109
_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
  Mn1 Mn 0.85756 0.85756 0.85756 1.00000
  Mn2 Mn 0.14244 0.14244 0.14244 1.00000
  Ni1 Ni 0.45053 0.45053 0.45053 1.00000
  Ni2 Ni 0.54947 0.54947 0.54947 1.00000
  Sb1 Sb 0.25255 0.25255 0.25255 1.00000
  Sb2 Sb 0.74745 0.74745 0.74745 1.00000
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