Navigation

HEAS Data Platform · Materials Science Database

Ba6Ce2Tm(MoO6)3

Alexandria ALEX

Alex-ID: agm010932399 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ba6Ce2Tm(MoO6)3
Alex-ID
agm010932399
Elements
5
Sites
30
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
470.80
ų
Cell a
10.4612
Å
Cell b
10.4612
Å
Cell c
6.0186
Å
α angle
73.41
°
β angle
73.41
°
γ angle
48.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba6Ce2Tm(MoO6)3
Ba
6.00 · 20.0%
Ce
2.00 · 6.7%
Tm
1.00 · 3.3%
Mo
3.00 · 10.0%
O
18.00 · 60.0%

Energy & Stability

Energy above hull
0.0046
eV/atom
Formation energy
-3.1272
eV/atom
Corrected total energy
-243.4333
eV
Raw total energy
-220.1991
eV

Electronic Structure

Indirect band gap
0.7890
eV
Direct band gap
0.8205
eV
DOS at Fermi level
-0.2512
Total magnetisation
5.0000
μB

Additional Information

Prototype ID

AB2C3D6E18_8_spg12

Decomposition

Ba2CeMoO6 Ba2TmMoO6

Computed at

2024-08-24 23:55:43.944435

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: agm010932399).

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 agm010932399
data_agm010932399
_cell_length_a     10.46123
_cell_length_b     10.46123
_cell_length_c     6.01863
_cell_angle_alpha  73.40735
_cell_angle_beta   73.40735
_cell_angle_gamma  48.82940
_cell_volume       470.79730
_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
  Ba1 Ba 0.91012 0.41849 0.33499 1.00000
  Ba2 Ba 0.25886 0.74114 0.00000 1.00000
  Ba3 Ba 0.58151 0.08988 0.66501 1.00000
  Ba4 Ba 0.74114 0.25886 0.00000 1.00000
  Ba5 Ba 0.08988 0.58151 0.66501 1.00000
  Ba6 Ba 0.41849 0.91012 0.33499 1.00000
  Ce1 Ce 0.16782 0.16782 0.83349 1.00000
  Ce2 Ce 0.83218 0.83218 0.16651 1.00000
  Tm1 Tm 0.50000 0.50000 0.50000 1.00000
  Mo1 Mo 0.00000 0.00000 0.50000 1.00000
  Mo2 Mo 0.33558 0.33558 0.16577 1.00000
  Mo3 Mo 0.66442 0.66442 0.83423 1.00000
  O1 O 0.91069 0.41748 0.83167 1.00000
  O2 O 0.23837 0.76163 0.50000 1.00000
  O3 O 0.58252 0.08931 0.16833 1.00000
  O4 O 0.76163 0.23837 0.50000 1.00000
  O5 O 0.08931 0.58252 0.16833 1.00000
  O6 O 0.41748 0.91069 0.83167 1.00000
  O7 O 0.75603 0.75603 0.53784 1.00000
  O8 O 0.42223 0.42223 0.86251 1.00000
  O9 O 0.09030 0.09030 0.20548 1.00000
  O10 O 0.90970 0.90970 0.79452 1.00000
  O11 O 0.57777 0.57777 0.13749 1.00000
  O12 O 0.24397 0.24397 0.46216 1.00000
  O13 O 0.06477 0.06477 0.69443 1.00000
  O14 O 0.73531 0.73531 0.03417 1.00000
  O15 O 0.40525 0.40525 0.36118 1.00000
  O16 O 0.93523 0.93523 0.30557 1.00000
  O17 O 0.59475 0.59475 0.63882 1.00000
  O18 O 0.26469 0.26469 0.96583 1.00000
Get direct link