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AcCeGePt

Alexandria ALEX

Alex-ID: agm005208971 · Space group: P4/nmm (#129)

Basic Information

Formula
AcCeGePt
Alex-ID
agm005208971
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
240.41
ų
Cell a
4.7318
Å
Cell b
4.7318
Å
Cell c
10.7376
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcCeGePt
Ac
2.00 · 25.0%
Ce
2.00 · 25.0%
Ge
2.00 · 25.0%
Pt
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2786
eV/atom
Formation energy
-0.6629
eV/atom
Corrected total energy
-46.7988
eV
Raw total energy
-46.7988
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
12.9355
Total magnetisation
1.1694
μB

Additional Information

Prototype ID

ABCD_1536_spg129

Decomposition

AcPt CeGe

Computed at

2022-07-10 12:18:11.589645

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: agm005208971).

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 agm005208971
data_agm005208971
_cell_length_a     4.73181
_cell_length_b     4.73181
_cell_length_c     10.73756
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       240.41434
_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 0.50000 0.83601 1.00000
  Ac2 Ac 0.50000 0.00000 0.16399 1.00000
  Ce1 Ce 0.00000 0.00000 0.50000 1.00000
  Ce2 Ce 0.50000 0.50000 0.50000 1.00000
  Ge1 Ge 0.50000 0.00000 0.87845 1.00000
  Ge2 Ge 0.00000 0.50000 0.12155 1.00000
  Pt1 Pt 0.00000 0.50000 0.34657 1.00000
  Pt2 Pt 0.50000 0.00000 0.65343 1.00000
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