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Ac2ErSi2Pt7

Alexandria ALEX

Alex-ID: agm033796320 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ac2ErSi2Pt7
Alex-ID
agm033796320
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
242.57
ų
Cell a
4.1819
Å
Cell b
4.1819
Å
Cell c
13.9463
Å
α angle
85.77
°
β angle
85.77
°
γ angle
89.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2ErSi2Pt7
Ac
2.00 · 16.7%
Er
1.00 · 8.3%
Si
2.00 · 16.7%
Pt
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.1385
eV/atom
Corrected total energy
-79.5708
eV
Raw total energy
-79.5707
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3854
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_13_spg12

Decomposition

Ac2ErSi2Pt7

Computed at

2024-11-01 07:12:09.194333

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: agm033796320).

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 agm033796320
data_agm033796320
_cell_length_a     4.18189
_cell_length_b     4.18189
_cell_length_c     13.94632
_cell_angle_alpha  85.77066
_cell_angle_beta   85.77066
_cell_angle_gamma  89.49363
_cell_volume       242.56807
_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 0.07797 0.07797 0.64876 1.00000
  Ac2 Ac 0.92203 0.92203 0.35124 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.44039 0.44039 0.23949 1.00000
  Si2 Si 0.55961 0.55961 0.76051 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
  Pt2 Pt 0.58094 0.58094 0.58593 1.00000
  Pt3 Pt 0.41906 0.41906 0.41407 1.00000
  Pt4 Pt 0.53613 0.03745 0.84962 1.00000
  Pt5 Pt 0.03745 0.53613 0.84962 1.00000
  Pt6 Pt 0.96255 0.46387 0.15038 1.00000
  Pt7 Pt 0.46387 0.96255 0.15038 1.00000
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