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ErCo2H7Rh2

Alexandria ALEX

Alex-ID: agm006460041 · Space group: Imm2 (#44)

Basic Information

Formula
ErCo2H7Rh2
Alex-ID
agm006460041
Elements
4
Sites
12
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
95.18
ų
Cell a
6.8439
Å
Cell b
6.8439
Å
Cell c
6.8439
Å
α angle
148.48
°
β angle
145.24
°
γ angle
47.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErCo2H7Rh2
Er
1.00 · 8.3%
Co
2.00 · 16.7%
H
7.00 · 58.3%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1041
eV/atom
Formation energy
-0.2543
eV/atom
Corrected total energy
-59.2433
eV
Raw total energy
-59.2433
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0139
eV
DOS at Fermi level
5.9151
Total magnetisation
0.4039
μB

Additional Information

Prototype ID

AB2C2D7_89_spg8

Decomposition

ErH6Rh Er(H2Rh)3 Co H8Rh3

Computed at

2024-02-28 23:36:34.298835

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: agm006460041).

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 agm006460041
data_agm006460041
_cell_length_a     6.84394
_cell_length_b     6.84394
_cell_length_c     6.84394
_cell_angle_alpha  148.47924
_cell_angle_beta   145.24157
_cell_angle_gamma  47.62238
_cell_volume       95.17538
_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 0.52094 0.50000 0.02094 1.00000
  Co1 Co 0.14967 0.10462 0.04505 1.00000
  Co2 Co 0.94043 0.89538 0.04505 1.00000
  H1 H 0.54456 0.10441 0.44015 1.00000
  H2 H 0.77195 0.74873 0.02323 1.00000
  H3 H 0.92840 0.39550 0.53290 1.00000
  H4 H 0.33574 0.89559 0.44015 1.00000
  H5 H 0.27450 0.25127 0.02323 1.00000
  H6 H 0.13740 0.60450 0.53290 1.00000
  H7 H 0.82568 0.00000 0.82568 1.00000
  Rh1 Rh 0.78034 0.24514 0.53520 1.00000
  Rh2 Rh 0.29005 0.75486 0.53520 1.00000
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