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Er3BC3

Alexandria ALEX

Alex-ID: agm005994228 · Space group: Cmcm (#63)

Basic Information

Formula
Er3BC3
Alex-ID
agm005994228
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
203.11
ų
Cell a
5.0086
Å
Cell b
6.4676
Å
Cell c
6.4675
Å
α angle
104.20
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3BC3
Er
6.00 · 42.9%
B
2.00 · 14.3%
C
6.00 · 42.9%

Energy & Stability

Energy above hull
0.2635
eV/atom
Formation energy
-0.1786
eV/atom
Corrected total energy
-98.5752
eV
Raw total energy
-98.5752
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0719
eV
DOS at Fermi level
3.6536
Total magnetisation
-0.0010
μB

Additional Information

Prototype ID

AB3C3_46_spg11

Decomposition

Er3C4 Er2BC2 Er2C

Computed at

2023-08-04 16:45:17.159752

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: agm005994228).

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 agm005994228
data_agm005994228
_cell_length_a     5.00862
_cell_length_b     6.46756
_cell_length_c     6.46755
_cell_angle_alpha  104.19841
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       203.10687
_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 0.25000 0.58847 0.84040 1.00000
  Er2 Er 0.25000 0.15961 0.41153 1.00000
  Er3 Er 0.25000 0.10361 0.89639 1.00000
  Er4 Er 0.75000 0.41153 0.15960 1.00000
  Er5 Er 0.75000 0.84039 0.58847 1.00000
  Er6 Er 0.75000 0.89639 0.10361 1.00000
  B1 B 0.75000 0.29009 0.70990 1.00000
  B2 B 0.25000 0.70991 0.29010 1.00000
  C1 C 0.75000 0.54673 0.82455 1.00000
  C2 C 0.75000 0.17544 0.45326 1.00000
  C3 C 0.75000 0.12121 0.87879 1.00000
  C4 C 0.25000 0.45327 0.17545 1.00000
  C5 C 0.25000 0.82456 0.54674 1.00000
  C6 C 0.25000 0.87879 0.12121 1.00000
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