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AcCoGe2Pd

Alexandria ALEX

Alex-ID: agm005016998 · Space group: I-4m2 (#119)

Basic Information

Formula
AcCoGe2Pd
Alex-ID
agm005016998
Elements
4
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
98.66
ų
Cell a
4.3531
Å
Cell b
4.3531
Å
Cell c
6.0483
Å
α angle
111.09
°
β angle
111.09
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcCoGe2Pd
Ac
1.00 · 20.0%
Co
1.00 · 20.0%
Ge
2.00 · 40.0%
Pd
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0521
eV/atom
Formation energy
-0.6175
eV/atom
Corrected total energy
-28.7474
eV
Raw total energy
-28.7474
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
3.1480
Total magnetisation
1.4366
μB

Additional Information

Prototype ID

ABCD2_49_spg119

Decomposition

Ac(GePd)2 Ac(CoGe)2

Computed at

2022-07-04 04:18:55.324490

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: agm005016998).

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 agm005016998
data_agm005016998
_cell_length_a     4.35308
_cell_length_b     4.35308
_cell_length_c     6.04826
_cell_angle_alpha  111.09171
_cell_angle_beta   111.09171
_cell_angle_gamma  90.00000
_cell_volume       98.65796
_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
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.75000 0.25000 0.50000 1.00000
  Ge1 Ge 0.63174 0.63174 0.26349 1.00000
  Ge2 Ge 0.36826 0.36826 0.73651 1.00000
  Pd1 Pd 0.25000 0.75000 0.50000 1.00000
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