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Ba2Pm(ZnGa)2

Alexandria ALEX

Alex-ID: agm025281771 · Space group: R-3m (#166)

Basic Information

Formula
Ba2Pm(ZnGa)2
Alex-ID
agm025281771
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
222.84
ų
Cell a
4.5983
Å
Cell b
4.5983
Å
Cell c
12.4438
Å
α angle
79.58
°
β angle
100.42
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Pm(ZnGa)2
Ba
2.00 · 28.6%
Pm
1.00 · 14.3%
Zn
2.00 · 28.6%
Ga
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0053
eV/atom
Formation energy
-0.4011
eV/atom
Corrected total energy
-20.0186
eV
Raw total energy
-20.0186
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0119
eV
DOS at Fermi level
5.4063
Total magnetisation
0.3394
μB

Additional Information

Prototype ID

AB2C2D2_144_spg166

Decomposition

Ba6Zn2Ga BaPm(ZnGa)2 Ba8Ga7 PmZnGa

Computed at

2024-12-04 18:21:29

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: agm025281771).

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 agm025281771
data_agm025281771
_cell_length_a     4.59832
_cell_length_b     4.59832
_cell_length_c     12.44377
_cell_angle_alpha  79.58338
_cell_angle_beta   100.41662
_cell_angle_gamma  120.00198
_cell_volume       222.84100
_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 0.89094 0.10906 0.16889 1.00000
  Ba2 Ba 0.10906 0.89094 0.83111 1.00000
  Pm1 Pm 0.00000 0.00000 0.50000 1.00000
  Zn1 Zn 0.37552 0.62448 0.62826 1.00000
  Zn2 Zn 0.62448 0.37552 0.37174 1.00000
  Ga1 Ga 0.28783 0.71217 0.36201 1.00000
  Ga2 Ga 0.71217 0.28783 0.63799 1.00000
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