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Ce2NpTl3

Alexandria ALEX

Alex-ID: agm015606405 · Space group: Cmmm (#65)

Basic Information

Formula
Ce2NpTl3
Alex-ID
agm015606405
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
165.30
ų
Cell a
7.5760
Å
Cell b
7.5760
Å
Cell c
4.8123
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2NpTl3
Ce
2.00 · 33.3%
Np
1.00 · 16.7%
Tl
3.00 · 50.0%

Energy & Stability

Energy above hull
0.1670
eV/atom
Formation energy
-0.0350
eV/atom
Corrected total energy
-32.1172
eV
Raw total energy
-32.1172
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0081
eV
DOS at Fermi level
18.8525
Total magnetisation
7.0437
μB

Additional Information

Prototype ID

AB2C3_2321_spg12

Decomposition

CeTl3 Np CeTl

Computed at

2025-04-15 04:47:03

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: agm015606405).

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 agm015606405
data_agm015606405
_cell_length_a     7.57601
_cell_length_b     7.57601
_cell_length_c     4.81235
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.24150
_cell_volume       165.29543
_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
  Ce1 Ce 0.84317 0.15683 0.50000 1.00000
  Ce2 Ce 0.15683 0.84317 0.50000 1.00000
  Np1 Np 0.50000 0.50000 0.50000 1.00000
  Tl1 Tl 0.66814 0.33186 0.00000 1.00000
  Tl2 Tl 0.00000 0.00000 0.00000 1.00000
  Tl3 Tl 0.33186 0.66814 0.00000 1.00000
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