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CuGe2P3

Alexandria ALEX

Alex-ID: agm005664094 · Space group: Cc (#9)

Basic Information

Formula
CuGe2P3
Alex-ID
agm005664094
Elements
3
Sites
12
Space group
Cc (#9)
Crystal system
monoclinic
Volume
236.43
ų
Cell a
6.6112
Å
Cell b
6.6112
Å
Cell c
6.6224
Å
α angle
99.45
°
β angle
99.45
°
γ angle
120.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuGe2P3
Cu
2.00 · 16.7%
Ge
4.00 · 33.3%
P
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.0840
eV/atom
Corrected total energy
-60.2571
eV
Raw total energy
-60.2571
eV

Electronic Structure

Indirect band gap
0.2454
eV
Direct band gap
0.2454
eV
DOS at Fermi level
0.1522
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2356_spg9

Decomposition

CuGe2P3

Computed at

2023-08-24 08:05:54.050988

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: agm005664094).

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 agm005664094
data_agm005664094
_cell_length_a     6.61123
_cell_length_b     6.61123
_cell_length_c     6.62235
_cell_angle_alpha  99.45342
_cell_angle_beta   99.45342
_cell_angle_gamma  120.11631
_cell_volume       236.43406
_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
  Cu1 Cu 0.10132 0.93252 0.51223 1.00000
  Cu2 Cu 0.93252 0.10132 0.01223 1.00000
  Ge1 Ge 0.58014 0.41600 0.00397 1.00000
  Ge2 Ge 0.77189 0.26717 0.50542 1.00000
  Ge3 Ge 0.41600 0.58014 0.50397 1.00000
  Ge4 Ge 0.26717 0.77189 0.00542 1.00000
  P1 P 0.04811 0.20339 0.37465 1.00000
  P2 P 0.20339 0.04811 0.87465 1.00000
  P3 P 0.88833 0.38217 0.88906 1.00000
  P4 P 0.38217 0.88833 0.38906 1.00000
  P5 P 0.56983 0.73416 0.88594 1.00000
  P6 P 0.73416 0.56983 0.38594 1.00000
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