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Ce2NiGeH

Alexandria ALEX

Alex-ID: agm005000607 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Ce2NiGeH
Alex-ID
agm005000607
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
189.30
ų
Cell a
4.0151
Å
Cell b
6.1593
Å
Cell c
8.0401
Å
α angle
107.82
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2NiGeH
Ce
4.00 · 40.0%
Ni
2.00 · 20.0%
Ge
2.00 · 20.0%
H
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0576
eV/atom
Formation energy
-0.5858
eV/atom
Corrected total energy
-56.8753
eV
Raw total energy
-56.8753
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.1394
Total magnetisation
3.0703
μB

Additional Information

Prototype ID

ABCD2_1539_spg11

Decomposition

CeH2 Ce5Ge3H CeNiGe CeNi

Computed at

2022-07-04 08:43:27.639101

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: agm005000607).

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 agm005000607
data_agm005000607
_cell_length_a     4.01513
_cell_length_b     6.15932
_cell_length_c     8.04011
_cell_angle_alpha  107.82015
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       189.29616
_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
  Ce1 Ce 0.75000 0.77807 0.59521 1.00000
  Ce2 Ce 0.75000 0.75429 0.03380 1.00000
  Ce3 Ce 0.25000 0.22193 0.40479 1.00000
  Ce4 Ce 0.25000 0.24571 0.96620 1.00000
  Ni1 Ni 0.25000 0.56572 0.76311 1.00000
  Ni2 Ni 0.75000 0.43428 0.23689 1.00000
  Ge1 Ge 0.25000 0.67960 0.29772 1.00000
  Ge2 Ge 0.75000 0.32040 0.70228 1.00000
  H1 H 0.25000 0.83942 0.82910 1.00000
  H2 H 0.75000 0.16058 0.17090 1.00000
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