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Ca3ThMn2(MoO6)2

Alexandria ALEX

Alex-ID: agm010781022 · Space group: P1 (#1)

Basic Information

Formula
Ca3ThMn2(MoO6)2
Alex-ID
agm010781022
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
256.72
ų
Cell a
5.5501
Å
Cell b
5.7805
Å
Cell c
8.0045
Å
α angle
89.63
°
β angle
89.97
°
γ angle
88.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3ThMn2(MoO6)2
Ca
3.00 · 15.0%
Th
1.00 · 5.0%
Mn
2.00 · 10.0%
Mo
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0237
eV/atom
Formation energy
-2.8471
eV/atom
Corrected total energy
-169.8711
eV
Raw total energy
-151.0199
eV

Electronic Structure

Indirect band gap
1.3940
eV
Direct band gap
1.4074
eV
DOS at Fermi level
-0.0002
Total magnetisation
12.0000
μB

Additional Information

Prototype ID

AB2C2D3E12_32_spg1

Decomposition

CaMoO3 Ca2MnMoO6 MnO ThO2

Computed at

2024-04-22 21:44:36.446519

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: agm010781022).

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 agm010781022
data_agm010781022
_cell_length_a     5.55006
_cell_length_b     5.78046
_cell_length_c     8.00448
_cell_angle_alpha  89.63167
_cell_angle_beta   89.96863
_cell_angle_gamma  88.64134
_cell_volume       256.72120
_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 0.98643 0.05949 0.74412 1.00000
  Ca2 Ca 0.49702 0.54711 0.75025 1.00000
  Ca3 Ca 0.01928 0.93880 0.25089 1.00000
  Th1 Th 0.49070 0.43716 0.24812 1.00000
  Mn1 Mn 0.99675 0.49905 0.50604 1.00000
  Mn2 Mn 0.50070 0.99417 0.99330 1.00000
  Mo1 Mo 0.99369 0.50413 0.99400 1.00000
  Mo2 Mo 0.50372 0.99449 0.50543 1.00000
  O1 O 0.21900 0.18602 0.44082 1.00000
  O2 O 0.69510 0.32065 0.95884 1.00000
  O3 O 0.79314 0.82029 0.54819 1.00000
  O4 O 0.30415 0.68641 0.05616 1.00000
  O5 O 0.67275 0.29908 0.54844 1.00000
  O6 O 0.18818 0.23056 0.07120 1.00000
  O7 O 0.31913 0.70011 0.44091 1.00000
  O8 O 0.83439 0.79327 0.94300 1.00000
  O9 O 0.09995 0.44546 0.75993 1.00000
  O10 O 0.61032 0.04385 0.25592 1.00000
  O11 O 0.88632 0.54702 0.24386 1.00000
  O12 O 0.38928 0.95288 0.74058 1.00000
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