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Ca2Nd2Ge2H

Alexandria ALEX

Alex-ID: agm006466089 · Space group: I4/mmm (#139)

Basic Information

Formula
Ca2Nd2Ge2H
Alex-ID
agm006466089
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
179.24
ų
Cell a
8.8029
Å
Cell b
8.8029
Å
Cell c
8.8029
Å
α angle
149.11
°
β angle
149.11
°
γ angle
44.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Nd2Ge2H
Ca
2.00 · 28.6%
Nd
2.00 · 28.6%
Ge
2.00 · 28.6%
H
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1037
eV/atom
Formation energy
-0.5899
eV/atom
Corrected total energy
-30.1525
eV
Raw total energy
-30.1525
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3014
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_636_spg139

Decomposition

Ca(NdGe)2 Ca2Ge NdH2 Ca

Computed at

2024-03-01 03:37:34.923929

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: agm006466089).

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 agm006466089
data_agm006466089
_cell_length_a     8.80294
_cell_length_b     8.80294
_cell_length_c     8.80294
_cell_angle_alpha  149.11321
_cell_angle_beta   149.11321
_cell_angle_gamma  44.24469
_cell_volume       179.23830
_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
  Ca1 Ca 0.18349 0.18349 0.00000 1.00000
  Ca2 Ca 0.81651 0.81651 0.00000 1.00000
  Nd1 Nd 0.00000 0.50000 0.50000 1.00000
  Nd2 Nd 0.50000 0.00000 0.50000 1.00000
  Ge1 Ge 0.37065 0.37065 0.00000 1.00000
  Ge2 Ge 0.62935 0.62935 0.00000 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
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