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Mn4Ni15W

Alexandria ALEX

Alex-ID: agm053704643 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Mn4Ni15W
Alex-ID
agm053704643
Elements
3
Sites
20
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
230.47
ų
Cell a
3.5885
Å
Cell b
3.5885
Å
Cell c
17.8974
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn4Ni15W
Mn
4.00 · 20.0%
Ni
15.00 · 75.0%
W
1.00 · 5.0%

Energy & Stability

Energy above hull
0.0073
eV/atom
Formation energy
-0.0982
eV/atom
Corrected total energy
-138.3539
eV
Raw total energy
-138.3539
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0106
eV
DOS at Fermi level
18.3324
Total magnetisation
19.3675
μB

Additional Information

Prototype ID

AB4C15_6_spg10

Decomposition

MnNi3 Mn3Ni5 Ni7W2

Computed at

2025-01-15 03:11:47

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: agm053704643).

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 agm053704643
data_agm053704643
_cell_length_a     3.58849
_cell_length_b     3.58849
_cell_length_c     17.89744
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       230.46977
_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
  Mn1 Mn 0.50000 0.50000 0.20459 1.00000
  Mn2 Mn 0.50000 0.50000 0.40083 1.00000
  Mn3 Mn 0.50000 0.50000 0.59917 1.00000
  Mn4 Mn 0.50000 0.50000 0.79541 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.00000 0.00000 0.20058 1.00000
  Ni3 Ni 0.00000 0.00000 0.40057 1.00000
  Ni4 Ni 0.00000 0.00000 0.59943 1.00000
  Ni5 Ni 0.00000 0.00000 0.79942 1.00000
  Ni6 Ni 0.00000 0.50000 0.10009 1.00000
  Ni7 Ni 0.00000 0.50000 0.30165 1.00000
  Ni8 Ni 0.00000 0.50000 0.50000 1.00000
  Ni9 Ni 0.00000 0.50000 0.69835 1.00000
  Ni10 Ni 0.00000 0.50000 0.89991 1.00000
  Ni11 Ni 0.50000 0.00000 0.10009 1.00000
  Ni12 Ni 0.50000 0.00000 0.30165 1.00000
  Ni13 Ni 0.50000 0.00000 0.50000 1.00000
  Ni14 Ni 0.50000 0.00000 0.69835 1.00000
  Ni15 Ni 0.50000 0.00000 0.89991 1.00000
  W1 W 0.50000 0.50000 0.00000 1.00000
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