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La2Tm2Np3

Alexandria ALEX

Alex-ID: agm010029418 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
La2Tm2Np3
Alex-ID
agm010029418
Elements
3
Sites
7
Space group
P-1 (#2)
Crystal system
triclinic
Volume
187.43
ų
Cell a
3.5273
Å
Cell b
5.0236
Å
Cell c
10.6340
Å
α angle
92.19
°
β angle
90.43
°
γ angle
95.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Tm2Np3
La
2.00 · 28.6%
Tm
2.00 · 28.6%
Np
3.00 · 42.9%

Energy & Stability

Energy above hull
0.2489
eV/atom
Formation energy
0.2457
eV/atom
Corrected total energy
-55.9005
eV
Raw total energy
-55.9005
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.4491
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B2C3_761_spg12

Decomposition

La7Tm LaTm2 Np

Computed at

2024-04-18 08:21:34.247301

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: agm010029418).

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 agm010029418
data_agm010029418
_cell_length_a     3.52727
_cell_length_b     5.02363
_cell_length_c     10.63398
_cell_angle_alpha  92.19350
_cell_angle_beta   90.42821
_cell_angle_gamma  95.44767
_cell_volume       187.43051
_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
  La1 La 0.75687 0.25630 0.59663 1.00000
  La2 La 0.24313 0.74370 0.40337 1.00000
  Tm1 Tm 0.22825 0.77220 0.75554 1.00000
  Tm2 Tm 0.77175 0.22780 0.24446 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Np2 Np 0.54187 0.31260 0.92878 1.00000
  Np3 Np 0.45813 0.68740 0.07122 1.00000
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