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Er2(ThC)5

Alexandria ALEX

Alex-ID: agm005647259 · Space group: C2/m (#12)

Basic Information

Formula
Er2(ThC)5
Alex-ID
agm005647259
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
236.70
ų
Cell a
3.6834
Å
Cell b
6.3619
Å
Cell c
11.0096
Å
α angle
105.83
°
β angle
90.00
°
γ angle
106.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2(ThC)5
Er
2.00 · 16.7%
Th
5.00 · 41.7%
C
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1495
eV/atom
Formation energy
-0.1549
eV/atom
Corrected total energy
-94.2160
eV
Raw total energy
-94.2160
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0340
eV
DOS at Fermi level
7.8513
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_0_spg12

Decomposition

Er3C4 Er(ThC)2 Th6C5

Computed at

2023-06-18 21:49:14.452411

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: agm005647259).

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 agm005647259
data_agm005647259
_cell_length_a     3.68336
_cell_length_b     6.36187
_cell_length_c     11.00961
_cell_angle_alpha  105.82857
_cell_angle_beta   90.00000
_cell_angle_gamma  106.82727
_cell_volume       236.70385
_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 0.02802 0.05603 0.78488 1.00000
  Er2 Er 0.97198 0.94397 0.21512 1.00000
  Th1 Th 0.50000 0.00000 0.50000 1.00000
  Th2 Th 0.65707 0.31415 0.05188 1.00000
  Th3 Th 0.74260 0.48521 0.35564 1.00000
  Th4 Th 0.25740 0.51479 0.64436 1.00000
  Th5 Th 0.34293 0.68585 0.94812 1.00000
  C1 C 0.12685 0.25369 0.42836 1.00000
  C2 C 0.66876 0.33752 0.81163 1.00000
  C3 C 0.33124 0.66248 0.18837 1.00000
  C4 C 0.87315 0.74631 0.57164 1.00000
  C5 C 0.00000 0.00000 0.00000 1.00000
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