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Ni2(GeAs)3

Alexandria ALEX

Alex-ID: agm012890983 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Ni2(GeAs)3
Alex-ID
agm012890983
Elements
3
Sites
32
Space group
R-3 (#148)
Crystal system
trigonal
Volume
585.73
ų
Cell a
8.3669
Å
Cell b
8.3669
Å
Cell c
8.3669
Å
α angle
90.16
°
β angle
90.16
°
γ angle
90.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni2(GeAs)3
Ni
8.00 · 25.0%
Ge
12.00 · 37.5%
As
12.00 · 37.5%

Energy & Stability

Energy above hull
0.0311
eV/atom
Formation energy
-0.1577
eV/atom
Corrected total energy
-162.5217
eV
Raw total energy
-162.5216
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.8892
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_1479_spg148

Decomposition

GeAs NiGe NiAs2

Computed at

2025-01-05 19:32:33

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: agm012890983).

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 agm012890983
data_agm012890983
_cell_length_a     8.36694
_cell_length_b     8.36694
_cell_length_c     8.36694
_cell_angle_alpha  90.16126
_cell_angle_beta   90.16126
_cell_angle_gamma  90.16126
_cell_volume       585.72673
_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
  Ni1 Ni 0.25261 0.75275 0.75193 1.00000
  Ni2 Ni 0.74739 0.24725 0.24807 1.00000
  Ni3 Ni 0.75193 0.25261 0.75275 1.00000
  Ni4 Ni 0.24807 0.74739 0.24725 1.00000
  Ni5 Ni 0.75275 0.75193 0.25261 1.00000
  Ni6 Ni 0.25216 0.25216 0.25216 1.00000
  Ni7 Ni 0.24725 0.24807 0.74739 1.00000
  Ni8 Ni 0.74784 0.74784 0.74784 1.00000
  Ge1 Ge 0.15447 0.99844 0.34514 1.00000
  Ge2 Ge 0.15511 0.65387 0.50052 1.00000
  Ge3 Ge 0.00156 0.65486 0.84553 1.00000
  Ge4 Ge 0.34514 0.15447 0.99844 1.00000
  Ge5 Ge 0.99844 0.34514 0.15447 1.00000
  Ge6 Ge 0.84489 0.34613 0.49948 1.00000
  Ge7 Ge 0.49948 0.84489 0.34613 1.00000
  Ge8 Ge 0.65387 0.50052 0.15511 1.00000
  Ge9 Ge 0.34613 0.49948 0.84489 1.00000
  Ge10 Ge 0.65486 0.84553 0.00156 1.00000
  Ge11 Ge 0.50052 0.15511 0.65387 1.00000
  Ge12 Ge 0.84553 0.00156 0.65486 1.00000
  As1 As 0.15219 0.99804 0.65392 1.00000
  As2 As 0.84781 0.00196 0.34608 1.00000
  As3 As 0.65245 0.50146 0.84636 1.00000
  As4 As 0.84636 0.65245 0.50146 1.00000
  As5 As 0.50146 0.84636 0.65245 1.00000
  As6 As 0.65392 0.15219 0.99804 1.00000
  As7 As 0.34755 0.49854 0.15364 1.00000
  As8 As 0.15364 0.34755 0.49854 1.00000
  As9 As 0.00196 0.34608 0.84781 1.00000
  As10 As 0.99804 0.65392 0.15219 1.00000
  As11 As 0.34608 0.84781 0.00196 1.00000
  As12 As 0.49854 0.15364 0.34755 1.00000
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