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Er2CdH7

Alexandria ALEX

Alex-ID: agm006197477 · Space group: R3 (#146)

Basic Information

Formula
Er2CdH7
Alex-ID
agm006197477
Elements
3
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
147.21
ų
Cell a
5.6013
Å
Cell b
5.5988
Å
Cell c
6.3162
Å
α angle
116.48
°
β angle
63.60
°
γ angle
119.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2CdH7
H
7.00 · 70.0%
Cd
1.00 · 10.0%
Er
2.00 · 20.0%

Energy & Stability

Energy above hull
0.3210
eV/atom
Formation energy
-0.2585
eV/atom
Corrected total energy
-35.3124
eV
Raw total energy
-35.3124
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1135
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_484_spg166

Decomposition

CdH4 ErH3 Cd

Computed at

2023-10-29 17:07:32

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: agm006197477).

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 agm006197477
data_agm006197477
_cell_length_a     5.60130
_cell_length_b     5.59882
_cell_length_c     6.31619
_cell_angle_alpha  116.47954
_cell_angle_beta   63.60392
_cell_angle_gamma  119.93864
_cell_volume       147.21112
_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 0.23544 0.78908 0.14808 1.00000
  H2 H 0.72083 0.93061 0.84306 1.00000
  H3 H 0.39800 0.37420 0.84310 1.00000
  H4 H 0.99250 0.09441 0.14824 1.00000
  H5 H 0.47454 0.85515 0.49474 1.00000
  H6 H 0.54003 0.33627 0.14813 1.00000
  H7 H 0.95476 0.60734 0.84284 1.00000
  Cd1 Cd 0.96843 0.36044 0.01082 1.00000
  Er1 Er 0.34867 0.97946 0.86967 1.00000
  Er2 Er 0.59920 0.73043 0.11948 1.00000
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