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La3Pm3PrZn2

Alexandria ALEX

Alex-ID: agm004504792 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
La3Pm3PrZn2
Alex-ID
agm004504792
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
278.25
ų
Cell a
3.7386
Å
Cell b
9.2704
Å
Cell c
9.2704
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Pm3PrZn2
La
3.00 · 33.3%
Pm
3.00 · 33.3%
Pr
1.00 · 11.1%
Zn
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1292
eV/atom
Formation energy
-0.0155
eV/atom
Corrected total energy
-36.5141
eV
Raw total energy
-36.5141
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.3576
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3D3_28_spg189

Decomposition

La4Zn La2Pr Pm3PrZn2 LaPm

Computed at

2022-06-18 01:31:50.173468

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: agm004504792).

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 agm004504792
data_agm004504792
_cell_length_a     3.73857
_cell_length_b     9.27039
_cell_length_c     9.27039
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       278.24813
_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
  La1 La 0.50000 0.69167 0.00000 1.00000
  La2 La 0.50000 1.00000 0.69167 1.00000
  La3 La 0.50000 0.30833 0.30833 1.00000
  Pm1 Pm 0.00000 0.61441 0.61441 1.00000
  Pm2 Pm 0.00000 0.00000 0.38559 1.00000
  Pm3 Pm 0.00000 0.38559 1.00000 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.50000 0.66667 0.33333 1.00000
  Zn2 Zn 0.50000 0.33333 0.66667 1.00000
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