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Ce2MgGe4Pd3

Alexandria ALEX

Alex-ID: agm004512901 · Space group: P-4m2 (#115)

Alexandria Database API

Basic Information

Formula
Ce2MgGe4Pd3
Alex-ID
agm004512901
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
196.58
ų
Cell a
4.2552
Å
Cell b
4.2552
Å
Cell c
10.8569
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2MgGe4Pd3
Ce
2.00 · 20.0%
Mg
1.00 · 10.0%
Ge
4.00 · 40.0%
Pd
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0220
eV/atom
Formation energy
-0.7300
eV/atom
Corrected total energy
-54.8102
eV
Raw total energy
-54.8102
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.9470
Total magnetisation
1.0341
μB

Additional Information

Prototype ID

AB2C3D4_7_spg115

Decomposition

CeGe2Pd MgPd

Computed at

2022-06-21 08:51:01.556081

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: agm004512901).

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 agm004512901
data_agm004512901
_cell_length_a     4.25519
_cell_length_b     4.25519
_cell_length_c     10.85687
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       196.58106
_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 0.50000 0.00000 0.24084 1.00000
  Ce2 Ce 0.00000 0.50000 0.75916 1.00000
  Mg1 Mg 0.50000 0.50000 0.50000 1.00000
  Ge1 Ge 0.50000 0.50000 0.00000 1.00000
  Ge2 Ge 0.00000 0.00000 0.00000 1.00000
  Ge3 Ge 0.50000 0.00000 0.64687 1.00000
  Ge4 Ge 0.00000 0.50000 0.35313 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
  Pd2 Pd 0.50000 0.00000 0.87341 1.00000
  Pd3 Pd 0.00000 0.50000 0.12659 1.00000
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