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ErMnH3

Alexandria ALEX

Alex-ID: agm007406671 · Space group: P2_1/c (#14)

Basic Information

Formula
ErMnH3
Alex-ID
agm007406671
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
199.26
ų
Cell a
4.3790
Å
Cell b
5.7734
Å
Cell c
8.5786
Å
α angle
66.74
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErMnH3
Er
4.00 · 20.0%
Mn
4.00 · 20.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.2205
eV/atom
Formation energy
-0.3519
eV/atom
Corrected total energy
-100.8442
eV
Raw total energy
-100.8442
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0089
eV
DOS at Fermi level
10.4991
Total magnetisation
7.9149
μB

Additional Information

Prototype ID

ABC3_289_spg2

Decomposition

ErH3 Mn

Computed at

2024-07-09 17:56:16.263659

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: agm007406671).

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 agm007406671
data_agm007406671
_cell_length_a     4.37905
_cell_length_b     5.77344
_cell_length_c     8.57857
_cell_angle_alpha  66.73890
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       199.25567
_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 0.75126 0.20184 0.81638 1.00000
  Er2 Er 0.24874 0.79816 0.18362 1.00000
  Er3 Er 0.25126 0.79816 0.68362 1.00000
  Er4 Er 0.74874 0.20184 0.31638 1.00000
  Mn1 Mn 0.24747 0.38099 0.04471 1.00000
  Mn2 Mn 0.75253 0.61901 0.95529 1.00000
  Mn3 Mn 0.74747 0.61901 0.45529 1.00000
  Mn4 Mn 0.25253 0.38099 0.54471 1.00000
  H1 H 0.01920 0.47904 0.87070 1.00000
  H2 H 0.98080 0.52096 0.12930 1.00000
  H3 H 0.51920 0.52096 0.62930 1.00000
  H4 H 0.48080 0.47904 0.37070 1.00000
  H5 H 0.61301 0.29794 0.04065 1.00000
  H6 H 0.38699 0.70206 0.95935 1.00000
  H7 H 0.11301 0.70206 0.45935 1.00000
  H8 H 0.88699 0.29794 0.54065 1.00000
  H9 H 0.23898 0.14096 0.24056 1.00000
  H10 H 0.76102 0.85904 0.75944 1.00000
  H11 H 0.73898 0.85904 0.25944 1.00000
  H12 H 0.26102 0.14096 0.74056 1.00000
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