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HEAS Data Platform · Materials Science Database

Er2Cr2Si2C

Alexandria ALEX

Alex-ID: agm023495442 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Er2Cr2Si2C
Alex-ID
agm023495442
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
111.11
ų
Cell a
7.6646
Å
Cell b
7.6646
Å
Cell c
7.6646
Å
α angle
150.17
°
β angle
150.17
°
γ angle
42.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2Cr2Si2C
Er
2.00 · 28.6%
Cr
2.00 · 28.6%
Si
2.00 · 28.6%
C
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0571
eV/atom
Formation energy
-0.5224
eV/atom
Corrected total energy
-52.0989
eV
Raw total energy
-52.0989
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
6.1277
Total magnetisation
0.0146
μB

Additional Information

Prototype ID

AB2C2D2_1_spg139

Decomposition

Er2Cr2Si2C

Computed at

2025-02-04 09:56:44

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: agm023495442).

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 agm023495442
data_agm023495442
_cell_length_a     7.66463
_cell_length_b     7.66463
_cell_length_c     7.66463
_cell_angle_alpha  150.17342
_cell_angle_beta   150.17342
_cell_angle_gamma  42.68691
_cell_volume       111.10912
_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 0.16800 0.16800 0.00000 1.00000
  Er2 Er 0.83200 0.83200 0.00000 1.00000
  Cr1 Cr 0.50000 0.00000 0.50000 1.00000
  Cr2 Cr 0.00000 0.50000 0.50000 1.00000
  Si1 Si 0.38913 0.38913 0.00000 1.00000
  Si2 Si 0.61087 0.61087 0.00000 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
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