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Lu7Ni2(TeH)2

Alexandria ALEX

Alex-ID: agm073031069 · Space group: Imm2 (#44)

Basic Information

Formula
Lu7Ni2(TeH)2
Alex-ID
agm073031069
Elements
4
Sites
13
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
273.05
ų
Cell a
9.2859
Å
Cell b
9.2859
Å
Cell c
9.2859
Å
α angle
156.51
°
β angle
120.49
°
γ angle
64.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Lu7Ni2(TeH)2
Lu
7.00 · 53.8%
Ni
2.00 · 15.4%
Te
2.00 · 15.4%
H
2.00 · 15.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7399
eV/atom
Corrected total energy
-65.5964
eV
Raw total energy
-65.5964
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.4764
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

A2B2C2D7_48_spg44

Decomposition

Lu7Ni2(TeH)2

Computed at

2024-10-29 17:45:54

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: agm073031069).

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 agm073031069
data_agm073031069
_cell_length_a     9.28586
_cell_length_b     9.28586
_cell_length_c     9.28586
_cell_angle_alpha  156.51026
_cell_angle_beta   120.49400
_cell_angle_gamma  64.87594
_cell_volume       273.05253
_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
  Lu1 Lu 0.71956 0.13602 0.58354 1.00000
  Lu2 Lu 0.44751 0.86398 0.58354 1.00000
  Lu3 Lu 0.70419 0.31881 0.38537 1.00000
  Lu4 Lu 0.06656 0.68119 0.38537 1.00000
  Lu5 Lu 0.08358 0.34730 0.73629 1.00000
  Lu6 Lu 0.38899 0.65270 0.73629 1.00000
  Lu7 Lu 0.99786 1.00000 0.99786 1.00000
  Ni1 Ni 0.31764 0.24264 0.07500 1.00000
  Ni2 Ni 0.83236 0.75736 0.07500 1.00000
  Te1 Te 0.33186 0.00000 0.33186 1.00000
  Te2 Te 0.72844 0.50000 0.22844 1.00000
  H1 H 0.97029 0.42832 0.54197 1.00000
  H2 H 0.11365 0.57168 0.54197 1.00000
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