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Er5(CrC3)2

Alexandria ALEX

Alex-ID: agm005656323 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Er5(CrC3)2
Alex-ID
agm005656323
Elements
3
Sites
26
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
371.85
ų
Cell a
3.3661
Å
Cell b
9.6573
Å
Cell c
11.4387
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er5(CrC3)2
Er
10.00 · 38.5%
Cr
4.00 · 15.4%
C
12.00 · 46.2%

Energy & Stability

Energy above hull
0.2671
eV/atom
Formation energy
-0.0796
eV/atom
Corrected total energy
-196.8781
eV
Raw total energy
-196.8781
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.0927
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

A2B5C6_72_spg55

Decomposition

Er3CrC3 Er3C4 Er2Cr2C3

Computed at

2023-06-24 05:52:19.522748

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: agm005656323).

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 agm005656323
data_agm005656323
_cell_length_a     3.36615
_cell_length_b     9.65734
_cell_length_c     11.43875
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       371.85116
_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 0.50000 0.33252 0.48853 1.00000
  Er2 Er 0.50000 0.66748 0.51147 1.00000
  Er3 Er 0.50000 0.83252 0.01147 1.00000
  Er4 Er 0.50000 0.16748 0.98853 1.00000
  Er5 Er 0.50000 0.58458 0.25061 1.00000
  Er6 Er 0.50000 0.41542 0.74939 1.00000
  Er7 Er 0.50000 0.08458 0.24939 1.00000
  Er8 Er 0.50000 0.91542 0.75061 1.00000
  Er9 Er 0.50000 0.50000 0.00000 1.00000
  Er10 Er 0.50000 0.00000 0.50000 1.00000
  Cr1 Cr 0.00000 0.33233 0.27735 1.00000
  Cr2 Cr 0.00000 0.66767 0.72265 1.00000
  Cr3 Cr 0.00000 0.83233 0.22265 1.00000
  Cr4 Cr 0.00000 0.16767 0.77735 1.00000
  C1 C 0.00000 0.17431 0.39313 1.00000
  C2 C 0.00000 0.82569 0.60687 1.00000
  C3 C 0.00000 0.67431 0.10687 1.00000
  C4 C 0.00000 0.32569 0.89313 1.00000
  C5 C 0.50000 0.33318 0.19087 1.00000
  C6 C 0.50000 0.66682 0.80913 1.00000
  C7 C 0.50000 0.83318 0.30913 1.00000
  C8 C 0.50000 0.16682 0.69087 1.00000
  C9 C 0.00000 0.48538 0.37736 1.00000
  C10 C 0.00000 0.51462 0.62264 1.00000
  C11 C 0.00000 0.98538 0.12264 1.00000
  C12 C 0.00000 0.01462 0.87736 1.00000
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