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Mn3(W5C2)2

Alexandria ALEX

Alex-ID: agm005289964 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Mn3(W5C2)2
Alex-ID
agm005289964
Elements
3
Sites
34
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
447.78
ų
Cell a
7.8684
Å
Cell b
7.8684
Å
Cell c
8.1558
Å
α angle
90.00
°
β angle
90.00
°
γ angle
117.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3(W5C2)2
Mn
6.00 · 17.6%
W
20.00 · 58.8%
C
8.00 · 23.5%

Energy & Stability

Energy above hull
0.2907
eV/atom
Formation energy
0.2079
eV/atom
Corrected total energy
-380.8045
eV
Raw total energy
-380.8045
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
22.6711
Total magnetisation
6.9112
μB

Additional Information

Prototype ID

A3B4C10_24_spg194

Decomposition

Mn6W6C WC W

Computed at

2024-10-04 01:12:20

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: agm005289964).

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 agm005289964
data_agm005289964
_cell_length_a     7.86835
_cell_length_b     7.86835
_cell_length_c     8.15584
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  117.52639
_cell_volume       447.77610
_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 0.43572 0.56428 0.25000 1.00000
  Mn2 Mn 0.49335 0.95175 0.25000 1.00000
  Mn3 Mn 0.04825 0.50665 0.25000 1.00000
  Mn4 Mn 0.56428 0.43572 0.75000 1.00000
  Mn5 Mn 0.50665 0.04825 0.75000 1.00000
  Mn6 Mn 0.95175 0.49335 0.75000 1.00000
  W1 W 0.12251 0.87749 0.25000 1.00000
  W2 W 0.11715 0.23387 0.25000 1.00000
  W3 W 0.76613 0.88285 0.25000 1.00000
  W4 W 0.87749 0.12251 0.75000 1.00000
  W5 W 0.88285 0.76613 0.75000 1.00000
  W6 W 0.23387 0.11715 0.75000 1.00000
  W7 W 0.21022 0.78978 0.94361 1.00000
  W8 W 0.21316 0.41927 0.93178 1.00000
  W9 W 0.58073 0.78684 0.93178 1.00000
  W10 W 0.78978 0.21022 0.05639 1.00000
  W11 W 0.78684 0.58073 0.06822 1.00000
  W12 W 0.41927 0.21316 0.06822 1.00000
  W13 W 0.78978 0.21022 0.44361 1.00000
  W14 W 0.78684 0.58073 0.43178 1.00000
  W15 W 0.41927 0.21316 0.43178 1.00000
  W16 W 0.21022 0.78978 0.55639 1.00000
  W17 W 0.21316 0.41927 0.56822 1.00000
  W18 W 0.58073 0.78684 0.56822 1.00000
  W19 W 0.00000 0.00000 0.50000 1.00000
  W20 W 0.00000 0.00000 0.00000 1.00000
  C1 C 0.50000 0.50000 0.50000 1.00000
  C2 C 0.50000 0.00000 0.50000 1.00000
  C3 C 0.00000 0.50000 0.50000 1.00000
  C4 C 0.50000 0.50000 0.00000 1.00000
  C5 C 0.50000 0.00000 0.00000 1.00000
  C6 C 0.00000 0.50000 0.00000 1.00000
  C7 C 0.28620 0.71380 0.25000 1.00000
  C8 C 0.71380 0.28620 0.75000 1.00000
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