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Er8C4Cl

Alexandria ALEX

Alex-ID: agm097468660 · Space group: P1 (#1)

Basic Information

Formula
Er8C4Cl
Alex-ID
agm097468660
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
277.37
ų
Cell a
3.5724
Å
Cell b
9.7522
Å
Cell c
9.2286
Å
α angle
120.37
°
β angle
89.67
°
γ angle
90.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er8C4Cl
Er
8.00 · 61.5%
C
4.00 · 30.8%
Cl
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1010
eV/atom
Formation energy
-0.5110
eV/atom
Corrected total energy
-81.2958
eV
Raw total energy
-81.2958
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0587
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_777_spg1

Decomposition

Er2CCl Er2C

Computed at

2025-06-20 20:26:09

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: agm097468660).

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 agm097468660
data_agm097468660
_cell_length_a     3.57235
_cell_length_b     9.75224
_cell_length_c     9.22859
_cell_angle_alpha  120.37440
_cell_angle_beta   89.67490
_cell_angle_gamma  90.37855
_cell_volume       277.37189
_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 0.20765 0.56840 0.97052 1.00000
  Er2 Er 0.28431 0.38003 0.45036 1.00000
  Er3 Er 0.77358 0.23392 0.67958 1.00000
  Er4 Er 0.28352 0.89139 0.47738 1.00000
  Er5 Er 0.78392 0.04345 0.26044 1.00000
  Er6 Er 0.77831 0.54911 0.27737 1.00000
  Er7 Er 0.78573 0.75004 0.69409 1.00000
  Er8 Er 0.29628 0.22058 0.02193 1.00000
  C1 C 0.78390 0.27977 0.23941 1.00000
  C2 C 0.66600 0.40955 0.97632 1.00000
  C3 C 0.28832 0.65699 0.50115 1.00000
  C4 C 0.28602 0.13413 0.47058 1.00000
  Cl1 Cl 0.28246 0.88265 0.98087 1.00000
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