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Tb2ErPN5

Alexandria ALEX

Alex-ID: agm063974741 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
Tb2ErPN5
Alex-ID
agm063974741
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
223.19
ų
Cell a
7.0087
Å
Cell b
7.0087
Å
Cell c
7.0087
Å
α angle
124.82
°
β angle
124.82
°
γ angle
81.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2ErPN5
Tb
4.00 · 22.2%
Er
2.00 · 11.1%
P
2.00 · 11.1%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0370
eV/atom
Formation energy
-1.4315
eV/atom
Corrected total energy
-143.7658
eV
Raw total energy
-143.7658
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0117
eV
DOS at Fermi level
10.9948
Total magnetisation
1.0358
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

TbEr2PN5 Tb3PN5

Computed at

2024-09-05 02:09:00.642244

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: agm063974741).

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 agm063974741
data_agm063974741
_cell_length_a     7.00873
_cell_length_b     7.00873
_cell_length_c     7.00873
_cell_angle_alpha  124.82478
_cell_angle_beta   124.82478
_cell_angle_gamma  81.82845
_cell_volume       223.19285
_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
  Tb1 Tb 0.17964 0.67964 0.85927 1.00000
  Tb2 Tb 0.67964 0.82036 0.50000 1.00000
  Tb3 Tb 0.32036 0.17964 0.50000 1.00000
  Tb4 Tb 0.82036 0.32036 0.14073 1.00000
  Er1 Er 0.25000 0.25000 0.00000 1.00000
  Er2 Er 0.75000 0.75000 0.00000 1.00000
  P1 P 0.25000 0.75000 0.50000 1.00000
  P2 P 0.75000 0.25000 0.50000 1.00000
  N1 N 0.01335 0.79224 0.50000 1.00000
  N2 N 0.70776 0.48665 0.50000 1.00000
  N3 N 0.98665 0.20776 0.50000 1.00000
  N4 N 0.20776 0.70776 0.22111 1.00000
  N5 N 0.48665 0.98665 0.77889 1.00000
  N6 N 0.79224 0.29224 0.77889 1.00000
  N7 N 0.51335 0.01335 0.22111 1.00000
  N8 N 0.29224 0.51335 0.50000 1.00000
  N9 N 0.50000 0.50000 0.00000 1.00000
  N10 N 0.00000 0.00000 0.00000 1.00000
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