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PrErNi4(B2C)2

Alexandria ALEX

Alex-ID: agm010280243 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
PrErNi4(B2C)2
Alex-ID
agm010280243
Elements
5
Sites
12
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
133.64
ų
Cell a
3.6295
Å
Cell b
3.6295
Å
Cell c
10.1454
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrErNi4(B2C)2
Pr
1.00 · 8.3%
Er
1.00 · 8.3%
Ni
4.00 · 33.3%
B
4.00 · 33.3%
C
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0158
eV/atom
Formation energy
-0.4601
eV/atom
Corrected total energy
-83.1614
eV
Raw total energy
-83.1614
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4660
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2D4E4_14_spg123

Decomposition

ErNi2B2C PrNi2B2C

Computed at

2024-08-25 00:08:17.903965

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: agm010280243).

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 agm010280243
data_agm010280243
_cell_length_a     3.62946
_cell_length_b     3.62946
_cell_length_c     10.14539
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       133.64485
_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 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.50000 0.00000 0.24726 1.00000
  Ni2 Ni 0.00000 0.50000 0.75274 1.00000
  Ni3 Ni 0.00000 0.50000 0.24726 1.00000
  Ni4 Ni 0.50000 0.00000 0.75274 1.00000
  B1 B 0.00000 0.00000 0.35208 1.00000
  B2 B 0.50000 0.50000 0.85284 1.00000
  B3 B 0.50000 0.50000 0.14716 1.00000
  B4 B 0.00000 0.00000 0.64792 1.00000
  C1 C 0.50000 0.50000 0.00000 1.00000
  C2 C 0.00000 0.00000 0.50000 1.00000
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