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Er5Te2Ru

Alexandria ALEX

Alex-ID: agm005999639 · Space group: Pbam (#55)

Basic Information

Formula
Er5Te2Ru
Alex-ID
agm005999639
Elements
3
Sites
16
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
430.40
ų
Cell a
4.1879
Å
Cell b
8.0474
Å
Cell c
12.7708
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er5Te2Ru
Er
10.00 · 62.5%
Te
4.00 · 25.0%
Ru
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0553
eV/atom
Formation energy
-0.7600
eV/atom
Corrected total energy
-88.9063
eV
Raw total energy
-88.9063
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.7150
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_1092_spg55

Decomposition

Er7(TeRu)2 Er6Te2Ru ErTe

Computed at

2023-09-04 03:45:07

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: agm005999639).

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 agm005999639
data_agm005999639
_cell_length_a     4.18792
_cell_length_b     8.04740
_cell_length_c     12.77082
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       430.40003
_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 0.00000 0.00000 0.50000 1.00000
  Er2 Er 0.00000 0.50000 0.00000 1.00000
  Er3 Er 0.00000 0.84097 0.18438 1.00000
  Er4 Er 0.00000 0.15903 0.81562 1.00000
  Er5 Er 0.00000 0.65903 0.68438 1.00000
  Er6 Er 0.00000 0.34097 0.31562 1.00000
  Er7 Er 0.50000 0.67164 0.42101 1.00000
  Er8 Er 0.50000 0.32836 0.57899 1.00000
  Er9 Er 0.50000 0.82836 0.92101 1.00000
  Er10 Er 0.50000 0.17164 0.07899 1.00000
  Te1 Te 0.50000 0.54329 0.17807 1.00000
  Te2 Te 0.50000 0.45671 0.82193 1.00000
  Te3 Te 0.50000 0.95671 0.67807 1.00000
  Te4 Te 0.50000 0.04329 0.32193 1.00000
  Ru1 Ru 0.00000 0.50000 0.50000 1.00000
  Ru2 Ru 0.00000 0.00000 0.00000 1.00000
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