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ErMnSbH2

Alexandria ALEX

Alex-ID: agm007455280 · Space group: Cmcm (#63)

Basic Information

Formula
ErMnSbH2
Alex-ID
agm007455280
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
133.11
ų
Cell a
5.6798
Å
Cell b
5.6798
Å
Cell c
6.2394
Å
α angle
90.00
°
β angle
90.00
°
γ angle
138.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErMnSbH2
Er
2.00 · 20.0%
Mn
2.00 · 20.0%
Sb
2.00 · 20.0%
H
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0823
eV/atom
Formation energy
-0.4546
eV/atom
Corrected total energy
-53.2149
eV
Raw total energy
-53.2149
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
4.1362
Total magnetisation
5.0327
μB

Additional Information

Prototype ID

ABCD2_2135_spg63

Decomposition

Mn4H3 ErH3 MnSb ErSb

Computed at

2024-06-24 12:08:00.435321

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: agm007455280).

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 agm007455280
data_agm007455280
_cell_length_a     5.67977
_cell_length_b     5.67977
_cell_length_c     6.23942
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  138.59995
_cell_volume       133.11069
_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 0.79222 0.20778 0.25000 1.00000
  Er2 Er 0.20778 0.79222 0.75000 1.00000
  Mn1 Mn 0.50000 0.50000 0.50000 1.00000
  Mn2 Mn 0.50000 0.50000 0.00000 1.00000
  Sb1 Sb 0.07339 0.92661 0.25000 1.00000
  Sb2 Sb 0.92661 0.07339 0.75000 1.00000
  H1 H 0.33548 0.66452 0.44111 1.00000
  H2 H 0.66452 0.33548 0.55889 1.00000
  H3 H 0.33548 0.66452 0.05889 1.00000
  H4 H 0.66452 0.33548 0.94111 1.00000
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