Er(BRh)4

Alexandria ALEX

Alex-ID: agm005235510 · Space group: Ccce (#68)

Alexandria Database API

Basic Information

Formula

Er(BRh)4

Alex-ID

agm005235510

Elements

Sites

Space group

Ccce (#68)

Crystal system

orthorhombic

Volume

633.64

Å³

Cell a

7.5130

Cell b

7.5236

Cell c

11.8226

α angle

90.00

β angle

108.53

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Er(BRh)4

6.00 · 11.1%

24.00 · 44.4%

Energy & Stability

Energy above hull

0.0090

eV/atom

Formation energy

-0.5900

eV/atom

Corrected total energy

-395.9307

Raw total energy

-395.9307

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0036

DOS at Fermi level

23.3756

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB4C4_76_spg68

Decomposition

Er2(B2Rh3)3 ErB4Rh BRh

Computed at

2024-10-03 22:36:13

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: agm005235510).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005235510
data_agm005235510
_cell_length_a     7.51302
_cell_length_b     7.52363
_cell_length_c     11.82257
_cell_angle_alpha  90.00000
_cell_angle_beta   108.52634
_cell_angle_gamma  90.00000
_cell_volume       633.64212
_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 0.91735 0.25000 0.83470 1.00000
  Er2 Er 0.41735 0.75000 0.83470 1.00000
  Er3 Er 0.08265 0.75000 0.16530 1.00000
  Er4 Er 0.58265 0.25000 0.16530 1.00000
  Er5 Er 0.25000 0.25000 0.50000 1.00000
  Er6 Er 0.75000 0.75000 0.50000 1.00000
  B1 B 0.22153 0.07978 0.72005 1.00000
  B2 B 0.99853 0.57978 0.72005 1.00000
  B3 B 0.50147 0.57978 0.27995 1.00000
  B4 B 0.27847 0.07978 0.27995 1.00000
  B5 B 0.77847 0.92022 0.27995 1.00000
  B6 B 0.00147 0.42022 0.27995 1.00000
  B7 B 0.49853 0.42022 0.72005 1.00000
  B8 B 0.72153 0.92022 0.72005 1.00000
  B9 B 0.30211 0.38792 0.94297 1.00000
  B10 B 0.14086 0.88792 0.94297 1.00000
  B11 B 0.35914 0.88792 0.05703 1.00000
  B12 B 0.19789 0.38792 0.05703 1.00000
  B13 B 0.69789 0.61208 0.05703 1.00000
  B14 B 0.85914 0.11208 0.05703 1.00000
  B15 B 0.64086 0.11208 0.94297 1.00000
  B16 B 0.80211 0.61208 0.94297 1.00000
  B17 B 0.84364 0.08242 0.39413 1.00000
  B18 B 0.05049 0.58242 0.39413 1.00000
  B19 B 0.44951 0.58242 0.60587 1.00000
  B20 B 0.65636 0.08242 0.60587 1.00000
  B21 B 0.15636 0.91758 0.60587 1.00000
  B22 B 0.94951 0.41758 0.60587 1.00000
  B23 B 0.55049 0.41758 0.39413 1.00000
  B24 B 0.34364 0.91758 0.39413 1.00000
  Rh1 Rh 0.34109 0.09525 0.91691 1.00000
  Rh2 Rh 0.07582 0.59525 0.91691 1.00000
  Rh3 Rh 0.42418 0.59525 0.08309 1.00000
  Rh4 Rh 0.15891 0.09525 0.08309 1.00000
  Rh5 Rh 0.65891 0.90475 0.08309 1.00000
  Rh6 Rh 0.92418 0.40475 0.08309 1.00000
  Rh7 Rh 0.57582 0.40475 0.91691 1.00000
  Rh8 Rh 0.84109 0.90475 0.91691 1.00000
  Rh9 Rh 0.22308 0.36667 0.75127 1.00000
  Rh10 Rh 0.02819 0.86667 0.75127 1.00000
  Rh11 Rh 0.47181 0.86667 0.24873 1.00000
  Rh12 Rh 0.27692 0.36667 0.24873 1.00000
  Rh13 Rh 0.77692 0.63333 0.24873 1.00000
  Rh14 Rh 0.97181 0.13333 0.24873 1.00000
  Rh15 Rh 0.52819 0.13333 0.75127 1.00000
  Rh16 Rh 0.72308 0.63333 0.75127 1.00000
  Rh17 Rh 0.94092 0.12839 0.58713 1.00000
  Rh18 Rh 0.14621 0.62839 0.58713 1.00000
  Rh19 Rh 0.35379 0.62839 0.41287 1.00000
  Rh20 Rh 0.55908 0.12839 0.41287 1.00000
  Rh21 Rh 0.05908 0.87161 0.41287 1.00000
  Rh22 Rh 0.85379 0.37161 0.41287 1.00000
  Rh23 Rh 0.64621 0.37161 0.58713 1.00000
  Rh24 Rh 0.44092 0.87161 0.58713 1.00000

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