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CeCoGeH

Alexandria ALEX

Alex-ID: agm007604759 · Space group: Pnma (#62)

Basic Information

Formula
CeCoGeH
Alex-ID
agm007604759
Elements
4
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
224.68
ų
Cell a
4.2220
Å
Cell b
6.8464
Å
Cell c
7.7730
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeCoGeH
Ce
4.00 · 25.0%
Co
4.00 · 25.0%
Ge
4.00 · 25.0%
H
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0350
eV/atom
Formation energy
-0.6148
eV/atom
Corrected total energy
-93.4952
eV
Raw total energy
-93.4952
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0153
eV
DOS at Fermi level
6.6179
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_1431_spg58

Decomposition

CeCoGeH

Computed at

2024-05-09 22:05:09.998461

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: agm007604759).

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 agm007604759
data_agm007604759
_cell_length_a     4.22200
_cell_length_b     6.84641
_cell_length_c     7.77299
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       224.68264
_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 0.01000 0.29165 1.00000
  Ce2 Ce 0.25000 0.99000 0.70835 1.00000
  Ce3 Ce 0.25000 0.49000 0.79165 1.00000
  Ce4 Ce 0.75000 0.51000 0.20835 1.00000
  Co1 Co 0.75000 0.78597 0.90712 1.00000
  Co2 Co 0.25000 0.21403 0.09288 1.00000
  Co3 Co 0.25000 0.71403 0.40712 1.00000
  Co4 Co 0.75000 0.28597 0.59288 1.00000
  Ge1 Ge 0.75000 0.67544 0.57504 1.00000
  Ge2 Ge 0.25000 0.32456 0.42496 1.00000
  Ge3 Ge 0.25000 0.82456 0.07504 1.00000
  Ge4 Ge 0.75000 0.17544 0.92496 1.00000
  H1 H 0.25000 0.44669 0.08332 1.00000
  H2 H 0.75000 0.55331 0.91668 1.00000
  H3 H 0.75000 0.05331 0.58332 1.00000
  H4 H 0.25000 0.94669 0.41668 1.00000
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