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Ca3TmMg2(MoO6)2

Alexandria ALEX

Alex-ID: agm011035604 · Space group: P1 (#1)

Basic Information

Formula
Ca3TmMg2(MoO6)2
Alex-ID
agm011035604
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
238.64
ų
Cell a
5.4313
Å
Cell b
5.6316
Å
Cell c
7.8028
Å
α angle
89.70
°
β angle
89.68
°
γ angle
89.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3TmMg2(MoO6)2
Ca
3.00 · 15.0%
Tm
1.00 · 5.0%
Mg
2.00 · 10.0%
Mo
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0184
eV/atom
Formation energy
-2.9987
eV/atom
Corrected total energy
-154.8008
eV
Raw total energy
-139.3113
eV

Electronic Structure

Indirect band gap
1.3612
eV
Direct band gap
1.4453
eV
DOS at Fermi level
-0.0004
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

AB2C2D3E12_45_spg1

Decomposition

CaMoO3 Ca3MoO6 CaMoO4 MgO Tm2O3

Computed at

2025-01-02 20:24:34

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: agm011035604).

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 agm011035604
data_agm011035604
_cell_length_a     5.43134
_cell_length_b     5.63164
_cell_length_c     7.80285
_cell_angle_alpha  89.70476
_cell_angle_beta   89.67890
_cell_angle_gamma  89.24535
_cell_volume       238.64081
_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 0.98244 0.06241 0.74881 1.00000
  Ca2 Ca 0.50316 0.54630 0.75625 1.00000
  Ca3 Ca 0.01754 0.93958 0.24968 1.00000
  Tm1 Tm 0.48704 0.43585 0.23973 1.00000
  Mg1 Mg 0.99867 0.49967 0.49940 1.00000
  Mg2 Mg 0.50008 0.99437 0.00088 1.00000
  Mo1 Mo 0.99395 0.50201 0.99962 1.00000
  Mo2 Mo 0.50470 0.99775 0.50075 1.00000
  O1 O 0.21767 0.19815 0.44437 1.00000
  O2 O 0.69446 0.30511 0.96064 1.00000
  O3 O 0.79685 0.81365 0.54514 1.00000
  O4 O 0.30812 0.69062 0.05840 1.00000
  O5 O 0.68447 0.28654 0.54918 1.00000
  O6 O 0.19696 0.22260 0.06250 1.00000
  O7 O 0.32605 0.70570 0.43795 1.00000
  O8 O 0.81893 0.79308 0.94845 1.00000
  O9 O 0.09207 0.46379 0.75262 1.00000
  O10 O 0.59847 0.04149 0.25858 1.00000
  O11 O 0.87675 0.53584 0.24985 1.00000
  O12 O 0.40164 0.96549 0.73719 1.00000
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