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CrNi4Ge2RuSe8

Alexandria ALEX

Alex-ID: agm010308435 · Space group: P1 (#1)

Basic Information

Formula
CrNi4Ge2RuSe8
Alex-ID
agm010308435
Elements
5
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
296.77
ų
Cell a
6.3832
Å
Cell b
6.4957
Å
Cell c
8.8657
Å
α angle
91.84
°
β angle
112.53
°
γ angle
115.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrNi4Ge2RuSe8
Cr
1.00 · 6.3%
Ni
4.00 · 25.0%
Ge
2.00 · 12.5%
Ru
1.00 · 6.3%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2048
eV/atom
Formation energy
-0.1581
eV/atom
Corrected total energy
-81.7246
eV
Raw total energy
-81.7246
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0387
eV
DOS at Fermi level
9.4600
Total magnetisation
2.0187
μB

Additional Information

Prototype ID

ABC2D4E8_34_spg1

Decomposition

NiGeSe Cr5Se8 CrNi3Se4 Ni3Se4 RuSe2

Computed at

2024-05-09 19:05:14.074678

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: agm010308435).

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 agm010308435
data_agm010308435
_cell_length_a     6.38321
_cell_length_b     6.49566
_cell_length_c     8.86567
_cell_angle_alpha  91.84328
_cell_angle_beta   112.53372
_cell_angle_gamma  115.81401
_cell_volume       296.76599
_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
  Cr1 Cr 0.94892 0.25547 0.20295 1.00000
  Ni1 Ni 0.77924 0.69276 0.50783 1.00000
  Ni2 Ni 0.30239 0.68750 0.94043 1.00000
  Ni3 Ni 0.42264 0.97791 0.43915 1.00000
  Ni4 Ni 0.08880 0.94158 0.02414 1.00000
  Ge1 Ge 0.28112 0.45869 0.71349 1.00000
  Ge2 Ge 0.72654 0.48038 0.26758 1.00000
  Ru1 Ru 0.48214 0.20371 0.73375 1.00000
  Se1 Se 0.06896 0.01105 0.42864 1.00000
  Se2 Se 0.68715 0.95787 0.91165 1.00000
  Se3 Se 0.26462 0.36199 0.07876 1.00000
  Se4 Se 0.76217 0.34220 0.59364 1.00000
  Se5 Se 0.12306 0.89841 0.77299 1.00000
  Se6 Se 0.50777 0.97549 0.20570 1.00000
  Se7 Se 0.33290 0.59469 0.45368 1.00000
  Se8 Se 0.81920 0.51282 0.00674 1.00000
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