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Ce2Ge2IrPt

Alexandria ALEX

Alex-ID: agm044934356 · Space group: Pmc2_1 (#26)

Basic Information

Formula
Ce2Ge2IrPt
Alex-ID
agm044934356
Elements
4
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
241.61
ų
Cell a
4.4132
Å
Cell b
7.1476
Å
Cell c
7.6595
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Ge2IrPt
Ce
4.00 · 33.3%
Ge
4.00 · 33.3%
Ir
2.00 · 16.7%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0005
eV/atom
Formation energy
-0.9709
eV/atom
Corrected total energy
-83.7534
eV
Raw total energy
-83.7534
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
14.6609
Total magnetisation
-0.0028
μB

Additional Information

Prototype ID

ABC2D2_301_spg26

Decomposition

CeGeIr CeGePt

Computed at

2024-11-14 17:43:46.511322

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: agm044934356).

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 agm044934356
data_agm044934356
_cell_length_a     4.41318
_cell_length_b     7.14761
_cell_length_c     7.65947
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       241.60801
_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 0.51124 0.54809 1.00000
  Ce2 Ce 0.50000 0.01124 0.45191 1.00000
  Ce3 Ce 0.00000 0.49510 0.95704 1.00000
  Ce4 Ce 0.00000 0.99510 0.04296 1.00000
  Ge1 Ge 0.50000 0.18994 0.83755 1.00000
  Ge2 Ge 0.50000 0.68994 0.16245 1.00000
  Ge3 Ge 0.00000 0.81635 0.66665 1.00000
  Ge4 Ge 0.00000 0.31635 0.33335 1.00000
  Ir1 Ir 0.50000 0.77740 0.83475 1.00000
  Ir2 Ir 0.50000 0.27740 0.16525 1.00000
  Pt1 Pt 0.00000 0.20996 0.66306 1.00000
  Pt2 Pt 0.00000 0.70996 0.33694 1.00000
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