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MnCrW

Alexandria ALEX

Alex-ID: agm005691732 · Space group: Imma (#74)

Basic Information

Formula
MnCrW
Alex-ID
agm005691732
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
76.84
ų
Cell a
4.7631
Å
Cell b
4.7631
Å
Cell c
4.7631
Å
α angle
90.68
°
β angle
120.33
°
γ angle
118.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnCrW
Mn
2.00 · 33.3%
Cr
2.00 · 33.3%
W
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0388
eV/atom
Formation energy
-0.0054
eV/atom
Corrected total energy
-63.5249
eV
Raw total energy
-63.5249
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
9.1106
Total magnetisation
0.7959
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

MnCr15 W Mn2W

Computed at

2023-06-17 06:19:21.009290

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: agm005691732).

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 agm005691732
data_agm005691732
_cell_length_a     4.76305
_cell_length_b     4.76305
_cell_length_c     4.76305
_cell_angle_alpha  90.67953
_cell_angle_beta   120.32704
_cell_angle_gamma  118.89495
_cell_volume       76.83697
_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 0.00000 0.50000 0.50000 1.00000
  Mn2 Mn 0.50000 0.00000 0.50000 1.00000
  Cr1 Cr 0.50000 0.50000 0.50000 1.00000
  Cr2 Cr 0.00000 0.50000 0.00000 1.00000
  W1 W 0.25000 0.12726 0.87726 1.00000
  W2 W 0.75000 0.87274 0.12274 1.00000
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