BaEr(H4Rh)2

Alexandria ALEX

Alex-ID: agm007402618 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

BaEr(H4Rh)2

Alex-ID

agm007402618

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

134.90

Å³

Cell a

4.6144

Cell b

4.9179

Cell c

7.1332

α angle

69.69

β angle

72.91

γ angle

64.40

Composition

Element Composition (atomic fraction)

Composition Info

Formula

BaEr(H4Rh)2

1.00 · 8.3%

8.00 · 66.7%

2.00 · 16.7%

Energy & Stability

Energy above hull

0.1059

eV/atom

Formation energy

-0.4894

eV/atom

Corrected total energy

-52.9790

Raw total energy

-52.9790

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

3.4926

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

ABC2D8_303_spg148

Decomposition

ErH3Rh Ba(H3Rh)2 ErH6Rh Ba3(H6Rh)2

Computed at

2024-03-05 23:28:00.433396

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: agm007402618).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm007402618
data_agm007402618
_cell_length_a     4.61440
_cell_length_b     4.91789
_cell_length_c     7.13320
_cell_angle_alpha  69.68659
_cell_angle_beta   72.90680
_cell_angle_gamma  64.39542
_cell_volume       134.90285
_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
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  H1 H 0.02101 0.90451 0.39420 1.00000
  H2 H 0.53836 0.08108 0.78197 1.00000
  H3 H 0.97899 0.09549 0.60580 1.00000
  H4 H 0.07118 0.57586 0.77740 1.00000
  H5 H 0.92882 0.42414 0.22260 1.00000
  H6 H 0.57376 0.60265 0.77020 1.00000
  H7 H 0.42624 0.39735 0.22980 1.00000
  H8 H 0.46164 0.91892 0.21803 1.00000
  Rh1 Rh 0.78230 0.82678 0.63405 1.00000
  Rh2 Rh 0.21770 0.17322 0.36595 1.00000

Get direct link