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Ca4(Ge3Os)3

Alexandria ALEX

Alex-ID: agm008337150 · Space group: Pmm2 (#25)

Alexandria Database API

Basic Information

Formula
Ca4(Ge3Os)3
Alex-ID
agm008337150
Elements
3
Sites
16
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
337.84
ų
Cell a
4.4399
Å
Cell b
4.2805
Å
Cell c
17.7760
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4(Ge3Os)3
Ca
4.00 · 25.0%
Ge
9.00 · 56.3%
Os
3.00 · 18.8%

Energy & Stability

Energy above hull
0.0868
eV/atom
Formation energy
-0.2873
eV/atom
Corrected total energy
-87.8502
eV
Raw total energy
-87.8502
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0073
eV
DOS at Fermi level
9.4512
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C9_46_spg25

Decomposition

CaGe2 Ca2Ge5Os3

Computed at

2024-03-10 05:51:21.622744

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: agm008337150).

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 agm008337150
data_agm008337150
_cell_length_a     4.43994
_cell_length_b     4.28048
_cell_length_c     17.77605
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       337.83508
_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 0.00000 0.00000 0.59735 1.00000
  Ca2 Ca 0.50000 0.00000 0.11161 1.00000
  Ca3 Ca 0.50000 0.50000 0.88151 1.00000
  Ca4 Ca 0.00000 0.50000 0.39172 1.00000
  Ge1 Ge 0.00000 0.00000 0.97071 1.00000
  Ge2 Ge 0.50000 0.00000 0.45834 1.00000
  Ge3 Ge 0.50000 0.50000 0.54075 1.00000
  Ge4 Ge 0.00000 0.50000 0.04615 1.00000
  Ge5 Ge 0.50000 0.00000 0.74414 1.00000
  Ge6 Ge 0.00000 0.00000 0.25611 1.00000
  Ge7 Ge 0.00000 0.50000 0.73860 1.00000
  Ge8 Ge 0.50000 0.50000 0.24903 1.00000
  Ge9 Ge 0.00000 0.00000 0.83174 1.00000
  Os1 Os 0.50000 0.00000 0.32292 1.00000
  Os2 Os 0.50000 0.50000 0.67843 1.00000
  Os3 Os 0.00000 0.50000 0.18088 1.00000
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