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YPa(CoGe)2

Alexandria ALEX

Alex-ID: agm046977333 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
YPa(CoGe)2
Alex-ID
agm046977333
Elements
4
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
109.51
ų
Cell a
4.1410
Å
Cell b
4.1410
Å
Cell c
7.3744
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YPa(CoGe)2
Y
1.00 · 16.7%
Pa
1.00 · 16.7%
Co
2.00 · 33.3%
Ge
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0413
eV/atom
Formation energy
-0.6018
eV/atom
Corrected total energy
-43.0547
eV
Raw total energy
-43.0546
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.7115
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_32_spg164

Decomposition

Y3CoGe3 Y(CoGe)2 Pa3(Co3Ge)2 PaCoGe

Computed at

2025-04-16 19:35:56

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: agm046977333).

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 agm046977333
data_agm046977333
_cell_length_a     4.14100
_cell_length_b     4.14100
_cell_length_c     7.37438
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       109.51316
_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
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Pa1 Pa 0.00000 0.00000 0.50000 1.00000
  Co1 Co 0.66667 0.33333 0.72797 1.00000
  Co2 Co 0.33333 0.66667 0.27203 1.00000
  Ge1 Ge 0.66667 0.33333 0.24725 1.00000
  Ge2 Ge 0.33333 0.66667 0.75275 1.00000
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