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Ba2Nd(BeAs2)2

Alexandria ALEX

Alex-ID: agm004564487 · Space group: C2/m (#12)

Basic Information

Formula
Ba2Nd(BeAs2)2
Alex-ID
agm004564487
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
229.05
ų
Cell a
4.1945
Å
Cell b
7.4543
Å
Cell c
8.1198
Å
α angle
110.21
°
β angle
104.97
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Nd(BeAs2)2
Ba
2.00 · 22.2%
Nd
1.00 · 11.1%
Be
2.00 · 22.2%
As
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0776
eV/atom
Formation energy
-0.8337
eV/atom
Corrected total energy
-42.1721
eV
Raw total energy
-42.1721
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4816
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C2D4_0_spg12

Decomposition

BaAs Ba(BeAs)2 NdAs

Computed at

2022-06-19 10:18:39.093187

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: agm004564487).

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 agm004564487
data_agm004564487
_cell_length_a     4.19445
_cell_length_b     7.45431
_cell_length_c     8.11982
_cell_angle_alpha  110.20934
_cell_angle_beta   104.96831
_cell_angle_gamma  90.00000
_cell_volume       229.04893
_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 0.14094 0.58216 0.28187 1.00000
  Ba2 Ba 0.85906 0.41784 0.71813 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Be1 Be 0.66938 0.96909 0.33876 1.00000
  Be2 Be 0.33062 0.03091 0.66124 1.00000
  As1 As 0.20450 0.14739 0.40901 1.00000
  As2 As 0.79550 0.85261 0.59099 1.00000
  As3 As 0.52083 0.73896 0.04165 1.00000
  As4 As 0.47917 0.26104 0.95835 1.00000
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