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ErTh5C6

Alexandria ALEX

Alex-ID: agm006137367 · Space group: C2/m (#12)

Basic Information

Formula
ErTh5C6
Alex-ID
agm006137367
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
222.82
ų
Cell a
6.4886
Å
Cell b
6.4843
Å
Cell c
6.4859
Å
α angle
60.01
°
β angle
80.40
°
γ angle
70.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErTh5C6
C
6.00 · 50.0%
Th
5.00 · 41.7%
Er
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0437
eV/atom
Formation energy
-0.2488
eV/atom
Corrected total energy
-100.0042
eV
Raw total energy
-100.0042
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6756
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB5C6_83_spg12

Decomposition

Th2C3 Er3C4 Th6C5

Computed at

2023-08-21 00:07:14.379885

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: agm006137367).

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 agm006137367
data_agm006137367
_cell_length_a     6.48865
_cell_length_b     6.48432
_cell_length_c     6.48590
_cell_angle_alpha  60.00808
_cell_angle_beta   80.40436
_cell_angle_gamma  70.52055
_cell_volume       222.82116
_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
  C1 C 0.74880 0.08409 0.33464 1.00000
  C2 C 0.25120 0.58127 0.33464 1.00000
  C3 C 0.24922 0.25202 1.00000 1.00000
  C4 C 0.75078 0.74798 0.00000 1.00000
  C5 C 0.74880 0.41873 0.66536 1.00000
  C6 C 0.25120 0.91591 0.66536 1.00000
  Th1 Th 0.50000 0.16554 0.66891 1.00000
  Th2 Th 0.00000 0.33301 0.33398 1.00000
  Th3 Th 0.50000 0.50000 0.00000 1.00000
  Th4 Th 1.00000 0.66699 0.66602 1.00000
  Th5 Th 0.50000 0.83446 0.33109 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
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