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HEAS Data Platform · Materials Science Database

ErNi3Ge2

Alexandria ALEX

Alex-ID: agm005287070 · Space group: P6/m (#175)

Alexandria Database API

Basic Information

Formula
ErNi3Ge2
Alex-ID
agm005287070
Elements
3
Sites
72
Space group
P6/m (#175)
Crystal system
hexagonal
Volume
1,071.26
ų
Cell a
18.0255
Å
Cell b
18.0255
Å
Cell c
3.8070
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErNi3Ge2
Er
12.00 · 16.7%
Ni
36.00 · 50.0%
Ge
24.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6189
eV/atom
Corrected total energy
-418.3546
eV
Raw total energy
-418.3546
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
36.2995
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_248_spg174

Decomposition

ErNi3Ge2

Computed at

2024-10-06 07:04:47

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: agm005287070).

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 agm005287070
data_agm005287070
_cell_length_a     18.02553
_cell_length_b     18.02553
_cell_length_c     3.80705
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       1071.25969
_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 0.50000 0.00000 0.00000 1.00000
  Er2 Er 0.00000 0.50000 0.00000 1.00000
  Er3 Er 0.23449 0.32714 0.00000 1.00000
  Er4 Er 0.32714 0.09265 0.00000 1.00000
  Er5 Er 0.50000 0.50000 0.00000 1.00000
  Er6 Er 0.33333 0.66667 0.50000 1.00000
  Er7 Er 0.67286 0.90735 0.00000 1.00000
  Er8 Er 0.90735 0.23449 0.00000 1.00000
  Er9 Er 0.09265 0.76551 0.00000 1.00000
  Er10 Er 0.76551 0.67286 0.00000 1.00000
  Er11 Er 0.00000 0.00000 0.00000 1.00000
  Er12 Er 0.66667 0.33333 0.50000 1.00000
  Ni1 Ni 0.83979 0.95265 0.50000 1.00000
  Ni2 Ni 0.61138 0.70112 0.00000 1.00000
  Ni3 Ni 0.48775 0.73211 0.00000 1.00000
  Ni4 Ni 0.72316 0.79026 0.50000 1.00000
  Ni5 Ni 0.51348 0.37941 0.50000 1.00000
  Ni6 Ni 0.16021 0.04735 0.50000 1.00000
  Ni7 Ni 0.06709 0.27683 0.50000 1.00000
  Ni8 Ni 0.51848 0.85860 0.50000 1.00000
  Ni9 Ni 0.70112 0.08974 0.00000 1.00000
  Ni10 Ni 0.38862 0.29888 0.00000 1.00000
  Ni11 Ni 0.79026 0.06709 0.50000 1.00000
  Ni12 Ni 0.24436 0.51225 0.00000 1.00000
  Ni13 Ni 0.75564 0.48775 0.00000 1.00000
  Ni14 Ni 0.34012 0.48152 0.50000 1.00000
  Ni15 Ni 0.20974 0.93291 0.50000 1.00000
  Ni16 Ni 0.48152 0.14140 0.50000 1.00000
  Ni17 Ni 0.62059 0.13407 0.50000 1.00000
  Ni18 Ni 0.26789 0.75564 0.00000 1.00000
  Ni19 Ni 0.73211 0.24436 0.00000 1.00000
  Ni20 Ni 0.29888 0.91026 0.00000 1.00000
  Ni21 Ni 0.27683 0.20974 0.50000 1.00000
  Ni22 Ni 0.95265 0.11286 0.50000 1.00000
  Ni23 Ni 0.93291 0.72316 0.50000 1.00000
  Ni24 Ni 0.65988 0.51848 0.50000 1.00000
  Ni25 Ni 0.86593 0.48652 0.50000 1.00000
  Ni26 Ni 0.11286 0.16021 0.50000 1.00000
  Ni27 Ni 0.91026 0.61138 0.00000 1.00000
  Ni28 Ni 0.51225 0.26789 0.00000 1.00000
  Ni29 Ni 0.85860 0.34012 0.50000 1.00000
  Ni30 Ni 0.37941 0.86593 0.50000 1.00000
  Ni31 Ni 0.13407 0.51348 0.50000 1.00000
  Ni32 Ni 0.14140 0.65988 0.50000 1.00000
  Ni33 Ni 0.88714 0.83979 0.50000 1.00000
  Ni34 Ni 0.48652 0.62059 0.50000 1.00000
  Ni35 Ni 0.04735 0.88714 0.50000 1.00000
  Ni36 Ni 0.08974 0.38862 0.00000 1.00000
  Ge1 Ge 0.81142 0.58088 0.50000 1.00000
  Ge2 Ge 0.63117 0.00383 0.50000 1.00000
  Ge3 Ge 0.85662 0.04685 0.00000 1.00000
  Ge4 Ge 0.41967 0.81251 0.00000 1.00000
  Ge5 Ge 0.14338 0.95315 0.00000 1.00000
  Ge6 Ge 0.58088 0.76945 0.50000 1.00000
  Ge7 Ge 0.76945 0.18858 0.50000 1.00000
  Ge8 Ge 0.95315 0.80978 0.00000 1.00000
  Ge9 Ge 0.39284 0.58033 0.00000 1.00000
  Ge10 Ge 0.81251 0.39284 0.00000 1.00000
  Ge11 Ge 0.19022 0.14338 0.00000 1.00000
  Ge12 Ge 0.99617 0.62734 0.50000 1.00000
  Ge13 Ge 0.36883 0.99617 0.50000 1.00000
  Ge14 Ge 0.04685 0.19022 0.00000 1.00000
  Ge15 Ge 0.23055 0.81142 0.50000 1.00000
  Ge16 Ge 0.18749 0.60716 0.00000 1.00000
  Ge17 Ge 0.37266 0.36883 0.50000 1.00000
  Ge18 Ge 0.41912 0.23055 0.50000 1.00000
  Ge19 Ge 0.62734 0.63117 0.50000 1.00000
  Ge20 Ge 0.80978 0.85662 0.00000 1.00000
  Ge21 Ge 0.18858 0.41912 0.50000 1.00000
  Ge22 Ge 0.00383 0.37266 0.50000 1.00000
  Ge23 Ge 0.60716 0.41967 0.00000 1.00000
  Ge24 Ge 0.58033 0.18749 0.00000 1.00000
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