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Er2(MoH3)3

Alexandria ALEX

Alex-ID: agm006200519 · Space group: C2/m (#12)

Basic Information

Formula
Er2(MoH3)3
Alex-ID
agm006200519
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
131.06
ų
Cell a
4.7263
Å
Cell b
5.3615
Å
Cell c
6.2918
Å
α angle
89.99
°
β angle
89.16
°
γ angle
124.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2(MoH3)3
Er
2.00 · 14.3%
Mo
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.2353
eV/atom
Formation energy
-0.2104
eV/atom
Corrected total energy
-73.7221
eV
Raw total energy
-73.7221
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3701
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_506_spg12

Decomposition

MoH ErH3

Computed at

2024-02-02 03:37:01

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: agm006200519).

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 agm006200519
data_agm006200519
_cell_length_a     4.72634
_cell_length_b     5.36152
_cell_length_c     6.29176
_cell_angle_alpha  89.98720
_cell_angle_beta   89.15643
_cell_angle_gamma  124.70061
_cell_volume       131.05686
_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 0.36921 0.68397 0.67166 1.00000
  Er2 Er 0.63079 0.31603 0.32834 1.00000
  Mo1 Mo 0.35936 0.67937 0.17476 1.00000
  Mo2 Mo 0.00000 1.00000 0.00000 1.00000
  Mo3 Mo 0.64065 0.32063 0.82524 1.00000
  H1 H 0.78256 0.88980 0.30128 1.00000
  H2 H 0.20698 0.81593 0.37633 1.00000
  H3 H 0.50000 0.00000 1.00000 1.00000
  H4 H 0.79301 0.18407 0.62367 1.00000
  H5 H 0.79465 0.61133 0.62408 1.00000
  H6 H 0.20535 0.38867 0.37592 1.00000
  H7 H 0.21744 0.11020 0.69873 1.00000
  H8 H 0.00000 0.50000 0.00000 1.00000
  H9 H 0.50000 0.50000 1.00000 1.00000
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