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LuNiGe

Alexandria ALEX

Alex-ID: agm005287067 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
LuNiGe
Alex-ID
agm005287067
Elements
3
Sites
24
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
416.49
ų
Cell a
11.1828
Å
Cell b
11.1828
Å
Cell c
9.1624
Å
α angle
90.00
°
β angle
90.00
°
γ angle
158.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LuNiGe
Lu
8.00 · 33.3%
Ni
8.00 · 33.3%
Ge
8.00 · 33.3%

Energy & Stability

Energy above hull
0.0991
eV/atom
Formation energy
-0.7162
eV/atom
Corrected total energy
-136.5664
eV
Raw total energy
-136.5664
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0092
eV
DOS at Fermi level
14.8049
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7464_spg63

Decomposition

LuNiGe

Computed at

2023-05-10 00:10:56.264803

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: agm005287067).

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 agm005287067
data_agm005287067
_cell_length_a     11.18278
_cell_length_b     11.18278
_cell_length_c     9.16245
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  158.68499
_cell_volume       416.49487
_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 0.11541 0.88459 0.25000 1.00000
  Lu2 Lu 0.58325 0.41675 0.55879 1.00000
  Lu3 Lu 0.72561 0.27439 0.75000 1.00000
  Lu4 Lu 0.41675 0.58325 0.44121 1.00000
  Lu5 Lu 0.41675 0.58325 0.05879 1.00000
  Lu6 Lu 0.27439 0.72561 0.25000 1.00000
  Lu7 Lu 0.88459 0.11541 0.75000 1.00000
  Lu8 Lu 0.58325 0.41675 0.94121 1.00000
  Ni1 Ni 0.02691 0.97309 0.75000 1.00000
  Ni2 Ni 0.81139 0.18861 0.48339 1.00000
  Ni3 Ni 0.18861 0.81139 0.98339 1.00000
  Ni4 Ni 0.97309 0.02691 0.25000 1.00000
  Ni5 Ni 0.81139 0.18861 0.01661 1.00000
  Ni6 Ni 0.18861 0.81139 0.51661 1.00000
  Ni7 Ni 0.00000 0.00000 0.50000 1.00000
  Ni8 Ni 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.47417 0.52583 0.75000 1.00000
  Ge2 Ge 0.86461 0.13539 0.25000 1.00000
  Ge3 Ge 0.70075 0.29925 0.39849 1.00000
  Ge4 Ge 0.13539 0.86461 0.75000 1.00000
  Ge5 Ge 0.29925 0.70075 0.89849 1.00000
  Ge6 Ge 0.29925 0.70075 0.60151 1.00000
  Ge7 Ge 0.70075 0.29925 0.10151 1.00000
  Ge8 Ge 0.52583 0.47417 0.25000 1.00000
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