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EuMoClO4

Alexandria ALEX

Alex-ID: agm005258453 · Space group: C2/m (#12)

Basic Information

Formula
EuMoClO4
Alex-ID
agm005258453
Elements
4
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
281.71
ų
Cell a
6.6543
Å
Cell b
6.6543
Å
Cell c
7.1116
Å
α angle
76.95
°
β angle
76.95
°
γ angle
68.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
EuMoClO4
Eu
2.00 · 14.3%
Mo
2.00 · 14.3%
Cl
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.4392
eV/atom
Corrected total energy
-118.5336
eV
Raw total energy
-105.8532
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
34.8821
Total magnetisation
13.6865
μB

Additional Information

Prototype ID

ABCD4_554_spg12

Decomposition

EuMoClO4

Computed at

2023-05-06 20:28:16.553450

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: agm005258453).

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 agm005258453
data_agm005258453
_cell_length_a     6.65432
_cell_length_b     6.65432
_cell_length_c     7.11159
_cell_angle_alpha  76.94519
_cell_angle_beta   76.94519
_cell_angle_gamma  68.43232
_cell_volume       281.71488
_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
  Eu1 Eu 0.75245 0.75245 0.13098 1.00000
  Eu2 Eu 0.24755 0.24755 0.86902 1.00000
  Mo1 Mo 0.64115 0.64115 0.73239 1.00000
  Mo2 Mo 0.35885 0.35885 0.26761 1.00000
  Cl1 Cl 0.01234 0.01234 0.18803 1.00000
  Cl2 Cl 0.98766 0.98766 0.81197 1.00000
  O1 O 0.51058 0.88312 0.84910 1.00000
  O2 O 0.52681 0.52681 0.21634 1.00000
  O3 O 0.88312 0.51058 0.84910 1.00000
  O4 O 0.71125 0.71125 0.47542 1.00000
  O5 O 0.48942 0.11688 0.15090 1.00000
  O6 O 0.11688 0.48942 0.15090 1.00000
  O7 O 0.28875 0.28875 0.52458 1.00000
  O8 O 0.47319 0.47319 0.78366 1.00000
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