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Tb2ErNpSb4

Alexandria ALEX

Alex-ID: agm004844014 · Space group: P2/m (#10)

Basic Information

Formula
Tb2ErNpSb4
Alex-ID
agm004844014
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
239.27
ų
Cell a
4.3844
Å
Cell b
7.6006
Å
Cell c
7.6070
Å
α angle
70.71
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2ErNpSb4
Tb
2.00 · 25.0%
Er
1.00 · 12.5%
Np
1.00 · 12.5%
Sb
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0351
eV/atom
Formation energy
-0.8869
eV/atom
Corrected total energy
-50.3527
eV
Raw total energy
-50.3527
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0071
eV
DOS at Fermi level
11.6307
Total magnetisation
-3.9011
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

Tb3ErSb4 TbEr3Sb4 Np4Sb5 Np2Sb

Computed at

2023-01-28 23:34:11.865118

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: agm004844014).

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 agm004844014
data_agm004844014
_cell_length_a     4.38441
_cell_length_b     7.60059
_cell_length_c     7.60704
_cell_angle_alpha  70.71474
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       239.27309
_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 0.50000 0.00000 0.50000 1.00000
  Tb2 Tb 0.00000 0.50000 0.50000 1.00000
  Er1 Er 0.50000 0.50000 0.00000 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.50000 0.25112 0.75118 1.00000
  Sb2 Sb 0.50000 0.74888 0.24882 1.00000
  Sb3 Sb 0.00000 0.74828 0.75291 1.00000
  Sb4 Sb 0.00000 0.25172 0.24709 1.00000
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