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Ba2Pr(BeAs2)2

Alexandria ALEX

Alex-ID: agm004564489 · Space group: C2/m (#12)

Basic Information

Formula
Ba2Pr(BeAs2)2
Alex-ID
agm004564489
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
229.90
ų
Cell a
4.2234
Å
Cell b
7.4101
Å
Cell c
8.1555
Å
α angle
110.41
°
β angle
105.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Pr(BeAs2)2
Ba
2.00 · 22.2%
Pr
1.00 · 11.1%
Be
2.00 · 22.2%
As
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0805
eV/atom
Formation energy
-0.8283
eV/atom
Corrected total energy
-42.1342
eV
Raw total energy
-42.1342
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2974
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C2D4_0_spg12

Decomposition

BaAs Ba(BeAs)2 PrAs

Computed at

2022-06-19 10:20:40.112607

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: agm004564489).

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 agm004564489
data_agm004564489
_cell_length_a     4.22336
_cell_length_b     7.41008
_cell_length_c     8.15547
_cell_angle_alpha  110.40758
_cell_angle_beta   105.00646
_cell_angle_gamma  90.00000
_cell_volume       229.90006
_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 0.14199 0.58347 0.28398 1.00000
  Ba2 Ba 0.85801 0.41653 0.71602 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Be1 Be 0.66855 0.96624 0.33710 1.00000
  Be2 Be 0.33145 0.03376 0.66290 1.00000
  As1 As 0.20468 0.14440 0.40937 1.00000
  As2 As 0.79532 0.85560 0.59063 1.00000
  As3 As 0.51995 0.73300 0.03989 1.00000
  As4 As 0.48005 0.26700 0.96011 1.00000
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