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Er2H7C

Alexandria ALEX

Alex-ID: agm006201570 · Space group: P1 (#1)

Basic Information

Formula
Er2H7C
Alex-ID
agm006201570
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
110.98
ų
Cell a
3.6642
Å
Cell b
6.6557
Å
Cell c
6.0862
Å
α angle
116.03
°
β angle
71.35
°
γ angle
123.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2H7C
H
7.00 · 70.0%
C
1.00 · 10.0%
Er
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2377
eV/atom
Formation energy
-0.3817
eV/atom
Corrected total energy
-44.8447
eV
Raw total energy
-44.8447
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1929
eV
DOS at Fermi level
2.3710
Total magnetisation
0.6652
μB

Additional Information

Prototype ID

AB2C7_892_spg1

Decomposition

ErH3 H4C C

Computed at

2023-11-01 02:20:57

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: agm006201570).

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 agm006201570
data_agm006201570
_cell_length_a     3.66425
_cell_length_b     6.65567
_cell_length_c     6.08624
_cell_angle_alpha  116.02545
_cell_angle_beta   71.34928
_cell_angle_gamma  123.20140
_cell_volume       110.98004
_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
  H1 H 0.29372 0.59484 0.80784 1.00000
  H2 H 0.67081 0.98599 0.01301 1.00000
  H3 H 0.48500 0.38282 0.71099 1.00000
  H4 H 0.03726 0.98666 0.26156 1.00000
  H5 H 0.28853 0.91890 0.63863 1.00000
  H6 H 0.60308 0.55589 0.27324 1.00000
  H7 H 0.95561 0.26951 0.68686 1.00000
  C1 C 0.20054 0.41170 0.82411 1.00000
  Er1 Er 0.37245 0.18140 0.99760 1.00000
  Er2 Er 0.32538 0.76968 0.25434 1.00000
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