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Ba2ErAs3Pt7

Alexandria ALEX

Alex-ID: agm020145985 · Space group: I-4m2 (#119)

Basic Information

Formula
Ba2ErAs3Pt7
Alex-ID
agm020145985
Elements
4
Sites
13
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
269.75
ų
Cell a
14.6407
Å
Cell b
14.6407
Å
Cell c
14.6407
Å
α angle
162.95
°
β angle
162.95
°
γ angle
24.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2ErAs3Pt7
Ba
2.00 · 15.4%
Er
1.00 · 7.7%
As
3.00 · 23.1%
Pt
7.00 · 53.8%

Energy & Stability

Energy above hull
0.0155
eV/atom
Formation energy
-0.8513
eV/atom
Corrected total energy
-76.0401
eV
Raw total energy
-76.0401
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0123
eV
DOS at Fermi level
6.8845
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D7_19_spg119

Decomposition

BaErAs2Pt5 BaAsPt BaPt5 Ba(As3Pt2)2

Computed at

2024-09-13 10:59:29.856580

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: agm020145985).

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 agm020145985
data_agm020145985
_cell_length_a     14.64075
_cell_length_b     14.64075
_cell_length_c     14.64075
_cell_angle_alpha  162.94916
_cell_angle_beta   162.94916
_cell_angle_gamma  24.20423
_cell_volume       269.75392
_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
  Ba1 Ba 0.83574 0.83574 0.00000 1.00000
  Ba2 Ba 0.16426 0.16426 0.00000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  As1 As 0.61566 0.61566 0.00000 1.00000
  As2 As 0.38434 0.38434 0.00000 1.00000
  As3 As 0.75000 0.25000 0.50000 1.00000
  Pt1 Pt 0.56731 0.06731 0.50000 1.00000
  Pt2 Pt 0.06836 0.56836 0.50000 1.00000
  Pt3 Pt 0.43164 0.93164 0.50000 1.00000
  Pt4 Pt 0.93269 0.43269 0.50000 1.00000
  Pt5 Pt 0.70583 0.70583 0.00000 1.00000
  Pt6 Pt 0.29417 0.29417 0.00000 1.00000
  Pt7 Pt 0.50000 0.50000 0.00000 1.00000
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