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Sc2Mn5B2W

Alexandria ALEX

Alex-ID: agm005138204 · Space group: P4/mbm (#127)

Basic Information

Formula
Sc2Mn5B2W
Alex-ID
agm005138204
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
245.74
ų
Cell a
2.9971
Å
Cell b
9.0550
Å
Cell c
9.0550
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2Mn5B2W
Sc
4.00 · 20.0%
Mn
10.00 · 50.0%
B
4.00 · 20.0%
W
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0729
eV/atom
Formation energy
-0.2502
eV/atom
Corrected total energy
-174.6422
eV
Raw total energy
-174.6422
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0125
eV
DOS at Fermi level
16.9215
Total magnetisation
13.3345
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

Mn2W ScMn2 Mn2B ScB2

Computed at

2022-07-14 14:26:04.636329

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: agm005138204).

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 agm005138204
data_agm005138204
_cell_length_a     2.99711
_cell_length_b     9.05505
_cell_length_c     9.05505
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       245.74485
_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
  Sc1 Sc 0.00000 0.67755 0.17755 1.00000
  Sc2 Sc 0.00000 0.32245 0.82245 1.00000
  Sc3 Sc 0.00000 0.17755 0.32245 1.00000
  Sc4 Sc 0.00000 0.82245 0.67755 1.00000
  Mn1 Mn 0.50000 0.21946 0.06633 1.00000
  Mn2 Mn 0.50000 0.78054 0.93367 1.00000
  Mn3 Mn 0.50000 0.06633 0.78054 1.00000
  Mn4 Mn 0.50000 0.71946 0.43367 1.00000
  Mn5 Mn 0.50000 0.93367 0.21946 1.00000
  Mn6 Mn 0.50000 0.28054 0.56633 1.00000
  Mn7 Mn 0.50000 0.56633 0.71946 1.00000
  Mn8 Mn 0.50000 0.43367 0.28054 1.00000
  Mn9 Mn 0.50000 0.50000 0.00000 1.00000
  Mn10 Mn 0.50000 0.00000 0.50000 1.00000
  B1 B 0.00000 0.11907 0.61907 1.00000
  B2 B 0.00000 0.88093 0.38093 1.00000
  B3 B 0.00000 0.61907 0.88093 1.00000
  B4 B 0.00000 0.38093 0.11907 1.00000
  W1 W 0.00000 0.00000 0.00000 1.00000
  W2 W 0.00000 0.50000 0.50000 1.00000
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