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AcScFeGe2

Alexandria ALEX

Alex-ID: agm005016917 · Space group: I-4m2 (#119)

Basic Information

Formula
AcScFeGe2
Alex-ID
agm005016917
Elements
4
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
109.01
ų
Cell a
4.3139
Å
Cell b
4.3139
Å
Cell c
6.6041
Å
α angle
109.06
°
β angle
109.06
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcScFeGe2
Ac
1.00 · 20.0%
Sc
1.00 · 20.0%
Fe
1.00 · 20.0%
Ge
2.00 · 40.0%

Energy & Stability

Energy above hull
0.1061
eV/atom
Formation energy
-0.5279
eV/atom
Corrected total energy
-30.7767
eV
Raw total energy
-30.7767
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
4.7619
Total magnetisation
1.9199
μB

Additional Information

Prototype ID

ABCD2_1563_spg119

Decomposition

AcGe Ac4Ge3 Sc9(FeGe)10 Ac2Sc3Ge4

Computed at

2022-08-04 14:08:16.986518

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: agm005016917).

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 agm005016917
data_agm005016917
_cell_length_a     4.31389
_cell_length_b     4.31389
_cell_length_c     6.60414
_cell_angle_alpha  109.06283
_cell_angle_beta   109.06283
_cell_angle_gamma  90.00000
_cell_volume       109.00502
_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
  Sc1 Sc 0.25000 0.75000 0.50000 1.00000
  Fe1 Fe 0.75000 0.25000 0.50000 1.00000
  Ge1 Ge 0.61639 0.61639 0.23278 1.00000
  Ge2 Ge 0.38361 0.38361 0.76722 1.00000
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