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Er2ThB6(Rh2C)3

Alexandria ALEX

Alex-ID: agm010889613 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Er2ThB6(Rh2C)3
Alex-ID
agm010889613
Elements
5
Sites
18
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
225.99
ų
Cell a
3.8292
Å
Cell b
3.8292
Å
Cell c
15.6550
Å
α angle
82.87
°
β angle
97.13
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2ThB6(Rh2C)3
Er
2.00 · 11.1%
Th
1.00 · 5.6%
B
6.00 · 33.3%
Rh
6.00 · 33.3%
C
3.00 · 16.7%

Energy & Stability

Energy above hull
0.0270
eV/atom
Formation energy
-0.6148
eV/atom
Corrected total energy
-139.4591
eV
Raw total energy
-139.4591
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
5.8296
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6E6_3_spg139

Decomposition

Er(BC)2 ErB4Rh ThBRh3 ErBRh3 C

Computed at

2024-12-10 13:22:52

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: agm010889613).

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 agm010889613
data_agm010889613
_cell_length_a     3.82924
_cell_length_b     3.82924
_cell_length_c     15.65503
_cell_angle_alpha  82.87043
_cell_angle_beta   97.12957
_cell_angle_gamma  89.98706
_cell_volume       225.98619
_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 0.16848 0.83152 0.33672 1.00000
  Er2 Er 0.83157 0.16843 0.66324 1.00000
  Th1 Th 0.49945 0.50055 0.99998 1.00000
  B1 B 0.61907 0.38093 0.23690 1.00000
  B2 B 0.28539 0.71461 0.56909 1.00000
  B3 B 0.95039 0.04961 0.90141 1.00000
  B4 B 0.04880 0.95120 0.09853 1.00000
  B5 B 0.71504 0.28496 0.43086 1.00000
  B6 B 0.38010 0.61990 0.76305 1.00000
  Rh1 Rh 0.08459 0.41542 0.16894 1.00000
  Rh2 Rh 0.75020 0.74980 0.49998 1.00000
  Rh3 Rh 0.41463 0.08538 0.83101 1.00000
  Rh4 Rh 0.58458 0.91541 0.16894 1.00000
  Rh5 Rh 0.25020 0.24980 0.49998 1.00000
  Rh6 Rh 0.91462 0.58537 0.83101 1.00000
  C1 C 0.99955 0.00045 0.99997 1.00000
  C2 C 0.66681 0.33319 0.33366 1.00000
  C3 C 0.33319 0.66681 0.66629 1.00000
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