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MgNiSe

Alexandria ALEX

Alex-ID: agm003100115 · Space group: Cm (#8)

Basic Information

Formula
MgNiSe
Alex-ID
agm003100115
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
106.61
ų
Cell a
3.7400
Å
Cell b
4.4251
Å
Cell c
7.4633
Å
α angle
87.28
°
β angle
75.49
°
γ angle
115.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgNiSe
Ni
2.00 · 33.3%
Mg
2.00 · 33.3%
Se
2.00 · 33.3%

Energy & Stability

Energy above hull
0.3959
eV/atom
Formation energy
-0.4434
eV/atom
Corrected total energy
-24.3983
eV
Raw total energy
-24.3983
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0199
eV
DOS at Fermi level
1.2986
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_724_spg160

Decomposition

Ni MgSe

Computed at

2015-04-10 13:59:38

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: agm003100115).

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 agm003100115
data_agm003100115
_cell_length_a     3.73997
_cell_length_b     4.42514
_cell_length_c     7.46326
_cell_angle_alpha  87.27847
_cell_angle_beta   75.49189
_cell_angle_gamma  115.10104
_cell_volume       106.60629
_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
  Ni1 Ni 0.32546 0.77796 0.82662 1.00000
  Ni2 Ni 0.69511 0.40627 0.71477 1.00000
  Mg1 Mg 0.09484 0.03450 0.54345 1.00000
  Mg2 Mg 0.56543 0.52820 0.09662 1.00000
  Se1 Se 0.90869 0.48512 0.36706 1.00000
  Se2 Se 0.98558 0.17352 0.90046 1.00000
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