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Tb4CePm3N8

Alexandria ALEX

Alex-ID: agm044674841 · Space group: R-3m (#166)

Basic Information

Formula
Tb4CePm3N8
Alex-ID
agm044674841
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
252.58
ų
Cell a
7.0951
Å
Cell b
7.0951
Å
Cell c
7.0951
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4CePm3N8
Tb
4.00 · 25.0%
Ce
1.00 · 6.3%
Pm
3.00 · 18.8%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0112
eV/atom
Formation energy
-1.7469
eV/atom
Corrected total energy
-130.2852
eV
Raw total energy
-130.2852
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6330
Total magnetisation
0.1369
μB

Additional Information

Prototype ID

AB3C4D8_63_spg12

Decomposition

CePm5N6 Tb5CeN6 TbN

Computed at

2024-11-02 04:53:26.951662

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: agm044674841).

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 agm044674841
data_agm044674841
_cell_length_a     7.09514
_cell_length_b     7.09514
_cell_length_c     7.09514
_cell_angle_alpha  60.00330
_cell_angle_beta   60.00330
_cell_angle_gamma  60.00330
_cell_volume       252.58054
_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 0.00000 0.00000 0.00000 1.00000
  Tb2 Tb 0.50000 0.50000 0.00000 1.00000
  Tb3 Tb 0.50000 0.00000 0.50000 1.00000
  Tb4 Tb 0.00000 0.50000 0.50000 1.00000
  Ce1 Ce 0.50000 0.50000 0.50000 1.00000
  Pm1 Pm 0.00000 0.50000 0.00000 1.00000
  Pm2 Pm 0.50000 0.00000 0.00000 1.00000
  Pm3 Pm 0.00000 0.00000 0.50000 1.00000
  N1 N 0.74251 0.25229 0.25229 1.00000
  N2 N 0.25229 0.74251 0.25229 1.00000
  N3 N 0.25254 0.25254 0.25254 1.00000
  N4 N 0.25229 0.25229 0.74251 1.00000
  N5 N 0.74771 0.74771 0.25749 1.00000
  N6 N 0.74746 0.74746 0.74746 1.00000
  N7 N 0.74771 0.25749 0.74771 1.00000
  N8 N 0.25749 0.74771 0.74771 1.00000
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