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Ca2GeHRh

Alexandria ALEX

Alex-ID: agm007630137 · Space group: P2_1/m (#11)

Basic Information

Formula
Ca2GeHRh
Alex-ID
agm007630137
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
200.19
ų
Cell a
3.8755
Å
Cell b
6.1086
Å
Cell c
8.8162
Å
α angle
73.57
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2GeHRh
Ca
4.00 · 40.0%
Ge
2.00 · 20.0%
H
2.00 · 20.0%
Rh
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1072
eV/atom
Formation energy
-0.6141
eV/atom
Corrected total energy
-44.5659
eV
Raw total energy
-44.5659
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0231
eV
DOS at Fermi level
6.9800
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1539_spg11

Decomposition

Ca3(GeRh)2 CaH2

Computed at

2024-05-09 22:12:01.213834

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: agm007630137).

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 agm007630137
data_agm007630137
_cell_length_a     3.87552
_cell_length_b     6.10857
_cell_length_c     8.81621
_cell_angle_alpha  73.56999
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       200.19104
_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 0.75000 0.29020 0.42786 1.00000
  Ca2 Ca 0.75000 0.77834 0.94651 1.00000
  Ca3 Ca 0.25000 0.70980 0.57214 1.00000
  Ca4 Ca 0.25000 0.22166 0.05349 1.00000
  Ge1 Ge 0.25000 0.13723 0.72275 1.00000
  Ge2 Ge 0.75000 0.86277 0.27725 1.00000
  H1 H 0.25000 0.35409 0.27187 1.00000
  H2 H 0.75000 0.64591 0.72813 1.00000
  Rh1 Rh 0.25000 0.64260 0.22493 1.00000
  Rh2 Rh 0.75000 0.35740 0.77507 1.00000
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