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Ac2Sm3Ge4

Alexandria ALEX

Alex-ID: agm005677174 · Space group: P2_1/c (#14)

Basic Information

Formula
Ac2Sm3Ge4
Alex-ID
agm005677174
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
506.32
ų
Cell a
7.9697
Å
Cell b
8.1046
Å
Cell c
8.2326
Å
α angle
90.00
°
β angle
90.00
°
γ angle
107.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Sm3Ge4
Ac
4.00 · 22.2%
Sm
6.00 · 33.3%
Ge
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8061
eV/atom
Corrected total energy
-96.2235
eV
Raw total energy
-96.2235
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.2794
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

A2B3C4_99_spg14

Decomposition

Ac2Sm3Ge4

Computed at

2023-06-27 03:57:59.691462

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: agm005677174).

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 agm005677174
data_agm005677174
_cell_length_a     7.96975
_cell_length_b     8.10463
_cell_length_c     8.23256
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  107.79218
_cell_volume       506.32300
_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 0.57557 0.19669 0.32563 1.00000
  Ac2 Ac 0.92443 0.80331 0.82563 1.00000
  Ac3 Ac 0.42443 0.80331 0.67437 1.00000
  Ac4 Ac 0.07557 0.19669 0.17437 1.00000
  Sm1 Sm 0.00000 0.50000 0.50000 1.00000
  Sm2 Sm 0.50000 0.50000 0.00000 1.00000
  Sm3 Sm 0.75926 0.24857 0.82809 1.00000
  Sm4 Sm 0.74074 0.75143 0.32809 1.00000
  Sm5 Sm 0.24074 0.75143 0.17191 1.00000
  Sm6 Sm 0.25926 0.24857 0.67191 1.00000
  Ge1 Ge 0.87394 0.08262 0.53677 1.00000
  Ge2 Ge 0.62606 0.91738 0.03677 1.00000
  Ge3 Ge 0.12606 0.91738 0.46323 1.00000
  Ge4 Ge 0.37394 0.08262 0.96323 1.00000
  Ge5 Ge 0.86190 0.49471 0.13335 1.00000
  Ge6 Ge 0.63810 0.50529 0.63335 1.00000
  Ge7 Ge 0.13810 0.50529 0.86665 1.00000
  Ge8 Ge 0.36190 0.49471 0.36665 1.00000
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