Navigation

HEAS Data Platform · Materials Science Database

Y2Er2Te2C

Alexandria ALEX

Alex-ID: agm004556293 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Y2Er2Te2C
Alex-ID
agm004556293
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
173.64
ų
Cell a
3.8913
Å
Cell b
7.5211
Å
Cell c
6.5872
Å
α angle
69.55
°
β angle
89.97
°
γ angle
75.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Er2Te2C
Y
2.00 · 28.6%
Er
2.00 · 28.6%
Te
2.00 · 28.6%
C
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0488
eV/atom
Formation energy
-0.8647
eV/atom
Corrected total energy
-43.6122
eV
Raw total energy
-43.6122
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0379
eV
DOS at Fermi level
6.9760
Total magnetisation
0.0017
μB

Additional Information

Prototype ID

AB2C2D2_142_spg12

Decomposition

Er6Te2C3 Y3Te2

Computed at

2022-06-22 01:30:11.717690

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: agm004556293).

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 agm004556293
data_agm004556293
_cell_length_a     3.89126
_cell_length_b     7.52110
_cell_length_c     6.58722
_cell_angle_alpha  69.55499
_cell_angle_beta   89.97119
_cell_angle_gamma  75.01672
_cell_volume       173.63851
_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
  Y1 Y 0.50658 0.98708 0.76604 1.00000
  Y2 Y 0.49342 0.01292 0.23396 1.00000
  Er1 Er 0.82159 0.35696 0.85414 1.00000
  Er2 Er 0.17841 0.64304 0.14586 1.00000
  Te1 Te 0.85420 0.29191 0.38724 1.00000
  Te2 Te 0.14580 0.70809 0.61276 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
Get direct link