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Ca4Mn2MoWO12

Alexandria ALEX

Alex-ID: agm011356502 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Ca4Mn2MoWO12
Alex-ID
agm011356502
Elements
5
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
252.95
ų
Cell a
5.6021
Å
Cell b
5.6147
Å
Cell c
9.7574
Å
α angle
90.41
°
β angle
106.34
°
γ angle
119.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4Mn2MoWO12
Ca
4.00 · 20.0%
Mn
2.00 · 10.0%
Mo
1.00 · 5.0%
W
1.00 · 5.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0299
eV/atom
Formation energy
-2.7084
eV/atom
Corrected total energy
-163.7974
eV
Raw total energy
-144.1262
eV

Electronic Structure

Indirect band gap
1.3976
eV
Direct band gap
1.4262
eV
DOS at Fermi level
-0.0002
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

ABC2D4E12_49_spg12

Decomposition

Ca3WO6 CaMoO4 MnO

Computed at

2024-05-04 15:53:26.697200

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: agm011356502).

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 agm011356502
data_agm011356502
_cell_length_a     5.60207
_cell_length_b     5.61465
_cell_length_c     9.75738
_cell_angle_alpha  90.40903
_cell_angle_beta   106.34469
_cell_angle_gamma  119.30073
_cell_volume       252.94713
_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
  Ca1 Ca 0.27214 0.37461 0.62242 1.00000
  Ca2 Ca 0.27937 0.87855 0.12903 1.00000
  Ca3 Ca 0.72063 0.12145 0.87097 1.00000
  Ca4 Ca 0.72786 0.62539 0.37758 1.00000
  Mn1 Mn 0.99885 0.75049 0.75125 1.00000
  Mn2 Mn 0.00115 0.24951 0.24875 1.00000
  Mo1 Mo 0.50000 0.00000 0.50000 1.00000
  W1 W 0.50000 0.50000 0.00000 1.00000
  O1 O 0.66759 0.52467 0.84620 1.00000
  O2 O 0.67966 0.02990 0.35091 1.00000
  O3 O 0.32034 0.97010 0.64909 1.00000
  O4 O 0.33241 0.47533 0.15380 1.00000
  O5 O 0.67077 0.78591 0.59094 1.00000
  O6 O 0.67407 0.28600 0.08856 1.00000
  O7 O 0.32923 0.21409 0.40906 1.00000
  O8 O 0.32593 0.71400 0.91144 1.00000
  O9 O 0.84416 0.84562 0.11385 1.00000
  O10 O 0.84026 0.34396 0.61666 1.00000
  O11 O 0.15974 0.65604 0.38334 1.00000
  O12 O 0.15584 0.15438 0.88615 1.00000
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