Navigation

HEAS Data Platform · Materials Science Database

CsMgNi2

Alexandria ALEX

Alex-ID: agm002851990 · Space group: I4_1/amd (#141)

Basic Information

Formula
CsMgNi2
Alex-ID
agm002851990
Elements
3
Sites
8
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
221.41
ų
Cell a
4.9857
Å
Cell b
4.9857
Å
Cell c
9.5796
Å
α angle
74.92
°
β angle
74.92
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsMgNi2
Cs
2.00 · 25.0%
Ni
4.00 · 50.0%
Mg
2.00 · 25.0%

Energy & Stability

Energy above hull
0.7910
eV/atom
Formation energy
0.6273
eV/atom
Corrected total energy
-23.0191
eV
Raw total energy
-23.0191
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
4.9964
Total magnetisation
1.6095
μB

Additional Information

Prototype ID

ABC2_139_spg141

Decomposition

Cs MgNi2

Computed at

2017-03-14 23:32:32

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: agm002851990).

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 agm002851990
data_agm002851990
_cell_length_a     4.98568
_cell_length_b     4.98568
_cell_length_c     9.57963
_cell_angle_alpha  74.91670
_cell_angle_beta   74.91670
_cell_angle_gamma  90.00000
_cell_volume       221.40997
_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
  Cs1 Cs 0.00000 0.00000 0.00000 1.00000
  Cs2 Cs 0.75000 0.25000 0.50000 1.00000
  Ni1 Ni 0.37512 0.12500 0.25000 1.00000
  Ni2 Ni 0.37488 0.62500 0.25000 1.00000
  Ni3 Ni 0.37500 0.62488 0.75000 1.00000
  Ni4 Ni 0.87500 0.62512 0.75000 1.00000
  Mg1 Mg 0.50000 0.50000 0.00000 1.00000
  Mg2 Mg 0.25000 0.75000 0.50000 1.00000
Get direct link