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PrEr14Mg

Alexandria ALEX

Alex-ID: agm005793020 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
PrEr14Mg
Alex-ID
agm005793020
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
485.85
ų
Cell a
6.9975
Å
Cell b
6.9975
Å
Cell c
9.9223
Å
α angle
90.00
°
β angle
90.00
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrEr14Mg
Pr
1.00 · 6.3%
Er
14.00 · 87.5%
Mg
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0390
eV/atom
Formation energy
0.0253
eV/atom
Corrected total energy
-69.8542
eV
Raw total energy
-69.8542
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.0224
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC14_14_spg123

Decomposition

Er PrMg

Computed at

2023-07-19 00:02:41.158588

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: agm005793020).

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 agm005793020
data_agm005793020
_cell_length_a     6.99755
_cell_length_b     6.99755
_cell_length_c     9.92229
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  89.99219
_cell_volume       485.85139
_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 0.62503 0.37497 0.50000 1.00000
  Er1 Er 0.12502 0.87498 0.00000 1.00000
  Er2 Er 0.62488 0.37512 0.00000 1.00000
  Er3 Er 0.12491 0.37484 0.50000 1.00000
  Er4 Er 0.12499 0.37510 0.00000 1.00000
  Er5 Er 0.62516 0.87509 0.50000 1.00000
  Er6 Er 0.62490 0.87501 0.00000 1.00000
  Er7 Er 0.37548 0.12555 0.75146 1.00000
  Er8 Er 0.37548 0.12555 0.24854 1.00000
  Er9 Er 0.87445 0.62452 0.75146 1.00000
  Er10 Er 0.87445 0.62452 0.24854 1.00000
  Er11 Er 0.37545 0.62455 0.75134 1.00000
  Er12 Er 0.37545 0.62455 0.24866 1.00000
  Er13 Er 0.87446 0.12554 0.75159 1.00000
  Er14 Er 0.87446 0.12554 0.24841 1.00000
  Mg1 Mg 0.12541 0.87459 0.50000 1.00000
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