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Mn2Cr5W2

Alexandria ALEX

Alex-ID: agm009013100 · Space group: C2/m (#12)

Basic Information

Formula
Mn2Cr5W2
Alex-ID
agm009013100
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
113.00
ų
Cell a
4.8466
Å
Cell b
4.8466
Å
Cell c
8.7934
Å
α angle
72.35
°
β angle
72.35
°
γ angle
35.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2Cr5W2
Mn
2.00 · 22.2%
Cr
5.00 · 55.6%
W
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1382
eV/atom
Formation energy
0.1056
eV/atom
Corrected total energy
-91.4123
eV
Raw total energy
-91.4123
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
9.2579
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

A2B2C5_794_spg12

Decomposition

MnCr15 W Mn2W

Computed at

2024-03-11 19:52:33.409966

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: agm009013100).

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 agm009013100
data_agm009013100
_cell_length_a     4.84662
_cell_length_b     4.84662
_cell_length_c     8.79338
_cell_angle_alpha  72.35027
_cell_angle_beta   72.35027
_cell_angle_gamma  35.24273
_cell_volume       112.99836
_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 0.00351 0.00351 0.65177 1.00000
  Mn2 Mn 0.99649 0.99649 0.34823 1.00000
  Cr1 Cr 0.33213 0.33213 0.23137 1.00000
  Cr2 Cr 0.66787 0.66787 0.76863 1.00000
  Cr3 Cr 0.32634 0.32634 0.55290 1.00000
  Cr4 Cr 0.67366 0.67366 0.44710 1.00000
  Cr5 Cr 0.00000 0.00000 0.00000 1.00000
  W1 W 0.34020 0.34020 0.87732 1.00000
  W2 W 0.65980 0.65980 0.12268 1.00000
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