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Er7Te2(HRh)2

Alexandria ALEX

Alex-ID: agm073031014 · Space group: Imm2 (#44)

Basic Information

Formula
Er7Te2(HRh)2
Alex-ID
agm073031014
Elements
4
Sites
13
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
289.03
ų
Cell a
9.4949
Å
Cell b
9.4949
Å
Cell c
9.4949
Å
α angle
156.44
°
β angle
121.74
°
γ angle
63.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er7Te2(HRh)2
Er
7.00 · 53.8%
Te
2.00 · 15.4%
H
2.00 · 15.4%
Rh
2.00 · 15.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.9181
eV/atom
Corrected total energy
-71.3240
eV
Raw total energy
-71.3240
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1341
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C2D7_48_spg44

Decomposition

Er7Te2(HRh)2

Computed at

2024-10-28 22:26:11

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: agm073031014).

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 agm073031014
data_agm073031014
_cell_length_a     9.49490
_cell_length_b     9.49490
_cell_length_c     9.49490
_cell_angle_alpha  156.43770
_cell_angle_beta   121.73946
_cell_angle_gamma  63.72478
_cell_volume       289.03490
_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 0.71724 0.13148 0.58576 1.00000
  Er2 Er 0.45428 0.86852 0.58576 1.00000
  Er3 Er 0.70450 0.32114 0.38336 1.00000
  Er4 Er 0.06222 0.67886 0.38336 1.00000
  Er5 Er 0.08939 0.34658 0.74281 1.00000
  Er6 Er 0.39623 0.65342 0.74281 1.00000
  Er7 Er 0.99941 0.00000 0.99941 1.00000
  Te1 Te 0.33229 0.00000 0.33229 1.00000
  Te2 Te 0.73120 0.50000 0.23120 1.00000
  H1 H 0.97458 0.42908 0.54550 1.00000
  H2 H 0.11642 0.57092 0.54550 1.00000
  Rh1 Rh 0.31870 0.24587 0.07283 1.00000
  Rh2 Rh 0.82696 0.75413 0.07283 1.00000
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