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Ca3ThMg2(MoO6)2

Alexandria ALEX

Alex-ID: agm010878029 · Space group: P1 (#1)

Basic Information

Formula
Ca3ThMg2(MoO6)2
Alex-ID
agm010878029
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
247.01
ų
Cell a
5.4948
Å
Cell b
5.6769
Å
Cell c
7.9209
Å
α angle
89.77
°
β angle
90.00
°
γ angle
88.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3ThMg2(MoO6)2
Ca
3.00 · 15.0%
Th
1.00 · 5.0%
Mg
2.00 · 10.0%
Mo
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0300
eV/atom
Formation energy
-3.0615
eV/atom
Corrected total energy
-159.0077
eV
Raw total energy
-143.5182
eV

Electronic Structure

Indirect band gap
1.5184
eV
Direct band gap
1.5812
eV
DOS at Fermi level
0.0000
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

AB2C2D3E12_32_spg1

Decomposition

Ca3MoO6 CaMoO3 MgO CaMoO4 ThO2

Computed at

2024-05-14 23:07:31.097096

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: agm010878029).

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 agm010878029
data_agm010878029
_cell_length_a     5.49481
_cell_length_b     5.67693
_cell_length_c     7.92092
_cell_angle_alpha  89.76834
_cell_angle_beta   89.99576
_cell_angle_gamma  88.66288
_cell_volume       247.01358
_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 0.98676 0.05640 0.74541 1.00000
  Ca2 Ca 0.49863 0.54574 0.75029 1.00000
  Ca3 Ca 0.01687 0.94322 0.25054 1.00000
  Th1 Th 0.49387 0.44298 0.24884 1.00000
  Mg1 Mg 0.99790 0.49885 0.50473 1.00000
  Mg2 Mg 0.50027 0.99664 0.99481 1.00000
  Mo1 Mo 0.99534 0.50411 0.99281 1.00000
  Mo2 Mo 0.50266 0.99505 0.50635 1.00000
  O1 O 0.21681 0.19413 0.44489 1.00000
  O2 O 0.69783 0.31045 0.96030 1.00000
  O3 O 0.78972 0.80856 0.54653 1.00000
  O4 O 0.30541 0.69330 0.05207 1.00000
  O5 O 0.68337 0.30017 0.54250 1.00000
  O6 O 0.19653 0.22590 0.06242 1.00000
  O7 O 0.30783 0.69875 0.44694 1.00000
  O8 O 0.82170 0.79330 0.94966 1.00000
  O9 O 0.09129 0.45598 0.75428 1.00000
  O10 O 0.59930 0.03557 0.25218 1.00000
  O11 O 0.89885 0.53794 0.24821 1.00000
  O12 O 0.39905 0.96297 0.74624 1.00000
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