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Ca5PrMg6

Alexandria ALEX

Alex-ID: agm006113828 · Space group: Immm (#71)

Basic Information

Formula
Ca5PrMg6
Alex-ID
agm006113828
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
371.28
ų
Cell a
5.6308
Å
Cell b
7.8064
Å
Cell c
9.7043
Å
α angle
66.28
°
β angle
73.51
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca5PrMg6
Pr
1.00 · 8.3%
Ca
5.00 · 41.7%
Mg
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0049
eV/atom
Formation energy
-0.0872
eV/atom
Corrected total energy
-25.4084
eV
Raw total energy
-25.4084
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.9638
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_55_spg71

Decomposition

CaPrMg2 Ca CaMg2

Computed at

2023-08-31 18:10:11.405287

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: agm006113828).

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 agm006113828
data_agm006113828
_cell_length_a     5.63081
_cell_length_b     7.80640
_cell_length_c     9.70429
_cell_angle_alpha  66.27860
_cell_angle_beta   73.50627
_cell_angle_gamma  89.99807
_cell_volume       371.27520
_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 0.00000 0.00000 0.00000 1.00000
  Ca1 Ca 0.66637 0.16633 0.66726 1.00000
  Ca2 Ca 0.33412 0.33395 0.33204 1.00000
  Ca3 Ca 0.00000 0.50000 0.00000 1.00000
  Ca4 Ca 0.66588 0.66605 0.66796 1.00000
  Ca5 Ca 0.33363 0.83367 0.33274 1.00000
  Mg1 Mg 0.83475 0.58755 0.33145 1.00000
  Mg2 Mg 0.83464 0.08093 0.33183 1.00000
  Mg3 Mg 0.50023 0.75412 0.99975 1.00000
  Mg4 Mg 0.49977 0.24588 0.00025 1.00000
  Mg5 Mg 0.16536 0.91907 0.66817 1.00000
  Mg6 Mg 0.16525 0.41245 0.66855 1.00000
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