Navigation

HEAS Data Platform · Materials Science Database

ErTh4B10(Rh2C)5

Alexandria ALEX

Alex-ID: agm011069242 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
ErTh4B10(Rh2C)5
Alex-ID
agm011069242
Elements
5
Sites
30
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
384.15
ų
Cell a
5.8285
Å
Cell b
5.8285
Å
Cell c
18.4886
Å
α angle
78.14
°
β angle
78.14
°
γ angle
38.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErTh4B10(Rh2C)5
Er
1.00 · 3.3%
Th
4.00 · 13.3%
B
10.00 · 33.3%
Rh
10.00 · 33.3%
C
5.00 · 16.7%

Energy & Stability

Energy above hull
0.0069
eV/atom
Formation energy
-0.6590
eV/atom
Corrected total energy
-240.4319
eV
Raw total energy
-240.4319
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2447
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5D10E10_0_spg12

Decomposition

ThB2Rh2C Er(BC)2 ErB4Rh ThBRh3 C

Computed at

2024-10-02 19:48:50.500395

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: agm011069242).

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 agm011069242
data_agm011069242
_cell_length_a     5.82852
_cell_length_b     5.82852
_cell_length_c     18.48857
_cell_angle_alpha  78.13936
_cell_angle_beta   78.13936
_cell_angle_gamma  38.80499
_cell_volume       384.14621
_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 0.00000 0.00000 0.50000 1.00000
  Th1 Th 0.19868 0.19868 0.30380 1.00000
  Th2 Th 0.39952 0.39952 0.10115 1.00000
  Th3 Th 0.60048 0.60048 0.89885 1.00000
  Th4 Th 0.80132 0.80132 0.69620 1.00000
  B1 B 0.28379 0.28379 0.57000 1.00000
  B2 B 0.08345 0.08345 0.76881 1.00000
  B3 B 0.88192 0.88192 0.97050 1.00000
  B4 B 0.68068 0.68068 0.17179 1.00000
  B5 B 0.47919 0.47919 0.37362 1.00000
  B6 B 0.71621 0.71621 0.43000 1.00000
  B7 B 0.52081 0.52081 0.62638 1.00000
  B8 B 0.31932 0.31932 0.82821 1.00000
  B9 B 0.11808 0.11808 0.02950 1.00000
  B10 B 0.91655 0.91655 0.23119 1.00000
  Rh1 Rh 0.29918 0.29918 0.45057 1.00000
  Rh2 Rh 0.10100 0.10100 0.64847 1.00000
  Rh3 Rh 0.90075 0.90075 0.84915 1.00000
  Rh4 Rh 0.69995 0.69995 0.05015 1.00000
  Rh5 Rh 0.49957 0.49957 0.25125 1.00000
  Rh6 Rh 0.70082 0.70082 0.54943 1.00000
  Rh7 Rh 0.50043 0.50043 0.74875 1.00000
  Rh8 Rh 0.30005 0.30005 0.94985 1.00000
  Rh9 Rh 0.09925 0.09925 0.15085 1.00000
  Rh10 Rh 0.89900 0.89900 0.35153 1.00000
  C1 C 0.40378 0.40378 0.59685 1.00000
  C2 C 0.20141 0.20141 0.79866 1.00000
  C3 C 0.00000 0.00000 0.00000 1.00000
  C4 C 0.79859 0.79859 0.20134 1.00000
  C5 C 0.59622 0.59622 0.40315 1.00000
Get direct link