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Tb2ErNpAs4

Alexandria ALEX

Alex-ID: agm004840539 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Tb2ErNpAs4
Alex-ID
agm004840539
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
196.87
ų
Cell a
4.1088
Å
Cell b
7.1222
Å
Cell c
7.1282
Å
α angle
109.31
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2ErNpAs4
Tb
2.00 · 25.0%
Er
1.00 · 12.5%
Np
1.00 · 12.5%
As
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0111
eV/atom
Formation energy
-1.3118
eV/atom
Corrected total energy
-55.8608
eV
Raw total energy
-55.8608
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
11.5099
Total magnetisation
3.7551
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

Tb3ErAs4 TbEr3As4 NpAs

Computed at

2022-07-13 07:52:20.899457

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: agm004840539).

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 agm004840539
data_agm004840539
_cell_length_a     4.10877
_cell_length_b     7.12222
_cell_length_c     7.12824
_cell_angle_alpha  109.30741
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       196.86587
_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
  As1 As 0.50000 0.24864 0.24618 1.00000
  As2 As 0.50000 0.75136 0.75382 1.00000
  As3 As 0.00000 0.25020 0.75468 1.00000
  As4 As 0.00000 0.74980 0.24532 1.00000
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