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AcMn2WO8

Alexandria ALEX

Alex-ID: agm004889232 · Space group: C2/m (#12)

Basic Information

Formula
AcMn2WO8
Alex-ID
agm004889232
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
164.21
ų
Cell a
4.8889
Å
Cell b
4.8903
Å
Cell c
7.0464
Å
α angle
82.16
°
β angle
82.21
°
γ angle
82.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcMn2WO8
Ac
1.00 · 8.3%
Mn
2.00 · 16.7%
W
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1506
eV/atom
Formation energy
-2.2919
eV/atom
Corrected total energy
-102.5688
eV
Raw total energy
-89.2378
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0118
eV
DOS at Fermi level
5.0370
Total magnetisation
6.9869
μB

Additional Information

Prototype ID

ABC2D8_411_spg2

Decomposition

Mn2O3 Ac4Mn6O19 Ac2WO6 WO3

Computed at

2023-01-04 14:56:10.003192

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: agm004889232).

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 agm004889232
data_agm004889232
_cell_length_a     4.88890
_cell_length_b     4.89032
_cell_length_c     7.04637
_cell_angle_alpha  82.15788
_cell_angle_beta   82.20704
_cell_angle_gamma  82.32787
_cell_volume       164.21105
_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
  Ac1 Ac 0.00000 0.00000 0.50000 1.00000
  Mn1 Mn 0.46471 0.46463 0.73883 1.00000
  Mn2 Mn 0.53529 0.53537 0.26117 1.00000
  W1 W 0.00000 0.00000 0.00000 1.00000
  O1 O 0.20385 0.78935 0.20469 1.00000
  O2 O 0.73359 0.73544 0.05002 1.00000
  O3 O 0.79078 0.20522 0.20417 1.00000
  O4 O 0.79615 0.21065 0.79531 1.00000
  O5 O 0.26641 0.26456 0.94998 1.00000
  O6 O 0.20922 0.79478 0.79583 1.00000
  O7 O 0.65906 0.66119 0.51145 1.00000
  O8 O 0.34094 0.33881 0.48855 1.00000
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