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Er2HC

Alexandria ALEX

Alex-ID: agm005672964 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Er2HC
Alex-ID
agm005672964
Elements
3
Sites
8
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
126.10
ų
Cell a
3.5289
Å
Cell b
6.0796
Å
Cell c
5.8773
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2HC
Er
4.00 · 50.0%
H
2.00 · 25.0%
C
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2731
eV/atom
Formation energy
-0.2340
eV/atom
Corrected total energy
-45.0507
eV
Raw total energy
-45.0507
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6417
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

ABC2_113_spg58

Decomposition

Er3HC2 ErH2 Er2C

Computed at

2023-07-10 01:36:00.950033

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: agm005672964).

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 agm005672964
data_agm005672964
_cell_length_a     3.52893
_cell_length_b     6.07961
_cell_length_c     5.87735
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       126.09556
_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 0.25000 0.49252 0.23175 1.00000
  Er2 Er 0.75000 0.50748 0.76825 1.00000
  Er3 Er 0.75000 0.99252 0.76825 1.00000
  Er4 Er 0.25000 0.00748 0.23175 1.00000
  H1 H 0.25000 0.25000 0.58034 1.00000
  H2 H 0.75000 0.75000 0.41966 1.00000
  C1 C 0.75000 0.25000 0.08365 1.00000
  C2 C 0.25000 0.75000 0.91635 1.00000
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