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Np4TlCr2H

Alexandria ALEX

Alex-ID: agm007136991 · Space group: C2/c (#15)

Basic Information

Formula
Np4TlCr2H
Alex-ID
agm007136991
Elements
4
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
277.13
ų
Cell a
5.0846
Å
Cell b
5.0846
Å
Cell c
11.4496
Å
α angle
89.94
°
β angle
89.94
°
γ angle
110.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np4TlCr2H
Np
8.00 · 50.0%
Tl
2.00 · 12.5%
Cr
4.00 · 25.0%
H
2.00 · 12.5%

Energy & Stability

Energy above hull
0.5078
eV/atom
Formation energy
0.4490
eV/atom
Corrected total energy
-146.0470
eV
Raw total energy
-146.0470
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
31.5631
Total magnetisation
5.4593
μB

Additional Information

Prototype ID

ABC2D4_1348_spg15

Decomposition

NpH3 Np Cr Tl

Computed at

2024-07-10 02:52:22.718469

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: agm007136991).

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 agm007136991
data_agm007136991
_cell_length_a     5.08464
_cell_length_b     5.08464
_cell_length_c     11.44965
_cell_angle_alpha  89.93705
_cell_angle_beta   89.93705
_cell_angle_gamma  110.57562
_cell_volume       277.13061
_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
  Np1 Np 0.77873 0.77163 0.89663 1.00000
  Np2 Np 0.77163 0.77873 0.39663 1.00000
  Np3 Np 0.22127 0.22837 0.10337 1.00000
  Np4 Np 0.22837 0.22127 0.60337 1.00000
  Np5 Np 0.00000 0.50000 0.50000 1.00000
  Np6 Np 0.50000 0.00000 0.00000 1.00000
  Np7 Np 0.62371 0.37629 0.25000 1.00000
  Np8 Np 0.37629 0.62371 0.75000 1.00000
  Tl1 Tl 0.25804 0.74196 0.25000 1.00000
  Tl2 Tl 0.74196 0.25804 0.75000 1.00000
  Cr1 Cr 0.38993 0.14526 0.43665 1.00000
  Cr2 Cr 0.14526 0.38993 0.93665 1.00000
  Cr3 Cr 0.61007 0.85474 0.56335 1.00000
  Cr4 Cr 0.85474 0.61007 0.06335 1.00000
  H1 H 0.88587 0.11413 0.25000 1.00000
  H2 H 0.11413 0.88587 0.75000 1.00000
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