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Ba2ErAs3Pd7

Alexandria ALEX

Alex-ID: agm019927883 · Space group: I-4m2 (#119)

Basic Information

Formula
Ba2ErAs3Pd7
Alex-ID
agm019927883
Elements
4
Sites
13
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
272.93
ų
Cell a
14.3938
Å
Cell b
14.3938
Å
Cell c
14.3938
Å
α angle
162.39
°
β angle
162.39
°
γ angle
25.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2ErAs3Pd7
Ba
2.00 · 15.4%
Er
1.00 · 7.7%
As
3.00 · 23.1%
Pd
7.00 · 53.8%

Energy & Stability

Energy above hull
0.0197
eV/atom
Formation energy
-0.8142
eV/atom
Corrected total energy
-69.2919
eV
Raw total energy
-69.2919
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
6.7721
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D7_53_spg22

Decomposition

BaErAs2Pd5 BaAsPd BaAsPd3

Computed at

2024-08-25 04:46:33.586747

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: agm019927883).

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 agm019927883
data_agm019927883
_cell_length_a     14.39384
_cell_length_b     14.39384
_cell_length_c     14.39384
_cell_angle_alpha  162.38824
_cell_angle_beta   162.38824
_cell_angle_gamma  25.00686
_cell_volume       272.92516
_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 0.58685 0.08685 0.50000 1.00000
  Ba2 Ba 0.91315 0.41315 0.50000 1.00000
  Er1 Er 0.75000 0.25000 0.50000 1.00000
  As1 As 0.36323 0.86323 0.50000 1.00000
  As2 As 0.13677 0.63677 0.50000 1.00000
  As3 As 0.50000 0.50000 0.00000 1.00000
  Pd1 Pd 0.31644 0.31644 0.00000 1.00000
  Pd2 Pd 0.81709 0.81709 0.00000 1.00000
  Pd3 Pd 0.18291 0.18291 0.00000 1.00000
  Pd4 Pd 0.68356 0.68356 0.00000 1.00000
  Pd5 Pd 0.45634 0.95634 0.50000 1.00000
  Pd6 Pd 0.04366 0.54366 0.50000 1.00000
  Pd7 Pd 0.25000 0.75000 0.50000 1.00000
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