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Er6MoO12

Alexandria ALEX

Alex-ID: agm005258588 · Space group: P-1 (#2)

Basic Information

Formula
Er6MoO12
Alex-ID
agm005258588
Elements
3
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
322.74
ų
Cell a
5.2418
Å
Cell b
7.2816
Å
Cell c
8.8337
Å
α angle
99.01
°
β angle
93.23
°
γ angle
103.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er6MoO12
Er
6.00 · 31.6%
Mo
1.00 · 5.3%
O
12.00 · 63.2%

Energy & Stability

Energy above hull
0.2794
eV/atom
Formation energy
-3.4064
eV/atom
Corrected total energy
-162.4277
eV
Raw total energy
-150.4692
eV

Electronic Structure

Indirect band gap
2.0498
eV
Direct band gap
2.0498
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_361_spg2

Decomposition

Er6MoO12

Computed at

2023-05-07 23:25:10.432063

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: agm005258588).

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 agm005258588
data_agm005258588
_cell_length_a     5.24178
_cell_length_b     7.28157
_cell_length_c     8.83373
_cell_angle_alpha  99.01299
_cell_angle_beta   93.23471
_cell_angle_gamma  103.18462
_cell_volume       322.73563
_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
  Er1 Er 0.55297 0.29813 0.05053 1.00000
  Er2 Er 0.44703 0.70187 0.94947 1.00000
  Er3 Er 0.57710 0.10007 0.34147 1.00000
  Er4 Er 0.42290 0.89993 0.65853 1.00000
  Er5 Er 0.09755 0.61283 0.25064 1.00000
  Er6 Er 0.90245 0.38717 0.74936 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  O1 O 0.05049 0.75163 0.04649 1.00000
  O2 O 0.94951 0.24837 0.95351 1.00000
  O3 O 0.30416 0.02664 0.88069 1.00000
  O4 O 0.69584 0.97336 0.11931 1.00000
  O5 O 0.23883 0.13106 0.17886 1.00000
  O6 O 0.76117 0.86894 0.82114 1.00000
  O7 O 0.28806 0.85590 0.41815 1.00000
  O8 O 0.71194 0.14410 0.58185 1.00000
  O9 O 0.42199 0.55382 0.14487 1.00000
  O10 O 0.57801 0.44618 0.85513 1.00000
  O11 O 0.79009 0.36857 0.28000 1.00000
  O12 O 0.20991 0.63143 0.72000 1.00000
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