Navigation

HEAS Data Platform · Materials Science Database

Pr3(MgZn)4

Alexandria ALEX

Alex-ID: agm005707356 · Space group: Immm (#71)

Basic Information

Formula
Pr3(MgZn)4
Alex-ID
agm005707356
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
262.37
ų
Cell a
4.4317
Å
Cell b
7.8261
Å
Cell c
8.8004
Å
α angle
116.40
°
β angle
104.58
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3(MgZn)4
Pr
3.00 · 27.3%
Mg
4.00 · 36.4%
Zn
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0717
eV/atom
Formation energy
-0.2032
eV/atom
Corrected total energy
-28.0778
eV
Raw total energy
-28.0778
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
12.0457
Total magnetisation
-0.0036
μB

Additional Information

Prototype ID

A3B4C4_1_spg71

Decomposition

PrMgZn PrMgZn2 PrMg3

Computed at

2023-06-29 21:07:15.662338

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: agm005707356).

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 agm005707356
data_agm005707356
_cell_length_a     4.43168
_cell_length_b     7.82611
_cell_length_c     8.80044
_cell_angle_alpha  116.40051
_cell_angle_beta   104.58330
_cell_angle_gamma  90.00000
_cell_volume       262.36756
_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
  Pr1 Pr 0.11596 0.11596 0.23192 1.00000
  Pr2 Pr 0.88404 0.88404 0.76808 1.00000
  Pr3 Pr 0.00000 0.50000 0.00000 1.00000
  Mg1 Mg 0.32609 0.13474 0.65218 1.00000
  Mg2 Mg 0.67391 0.48256 0.34782 1.00000
  Mg3 Mg 0.67391 0.86526 0.34782 1.00000
  Mg4 Mg 0.32609 0.51744 0.65218 1.00000
  Zn1 Zn 0.22718 0.72718 0.45436 1.00000
  Zn2 Zn 0.77282 0.27282 0.54564 1.00000
  Zn3 Zn 0.50000 0.81015 1.00000 1.00000
  Zn4 Zn 0.50000 0.18985 0.00000 1.00000
Get direct link