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Tm3(NpSc)4

Alexandria ALEX

Alex-ID: agm009706535 · Space group: C2/m (#12)

Basic Information

Formula
Tm3(NpSc)4
Alex-ID
agm009706535
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
276.48
ų
Cell a
3.3459
Å
Cell b
6.3728
Å
Cell c
13.5900
Å
α angle
92.83
°
β angle
97.10
°
γ angle
105.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3(NpSc)4
Tm
3.00 · 27.3%
Np
4.00 · 36.4%
Sc
4.00 · 36.4%

Energy & Stability

Energy above hull
0.2846
eV/atom
Formation energy
0.2846
eV/atom
Corrected total energy
-87.3731
eV
Raw total energy
-87.3731
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
24.1376
Total magnetisation
8.4982
μB

Additional Information

Prototype ID

A3B4C4_410_spg2

Decomposition

Tm Np Sc

Computed at

2024-03-11 10:43:35.902767

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: agm009706535).

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 agm009706535
data_agm009706535
_cell_length_a     3.34587
_cell_length_b     6.37281
_cell_length_c     13.59004
_cell_angle_alpha  92.82766
_cell_angle_beta   97.10385
_cell_angle_gamma  105.19662
_cell_volume       276.48245
_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
  Tm1 Tm 0.39054 0.81914 0.66623 1.00000
  Tm2 Tm 0.48079 0.50232 0.16233 1.00000
  Tm3 Tm 0.43599 0.66070 0.91428 1.00000
  Np1 Np 0.12344 0.09433 0.85643 1.00000
  Np2 Np 0.74809 0.22714 0.97215 1.00000
  Np3 Np 0.92169 0.21891 0.32703 1.00000
  Np4 Np 0.94965 0.10255 0.50153 1.00000
  Sc1 Sc 0.68191 0.35658 0.71001 1.00000
  Sc2 Sc 0.20575 0.77890 0.33617 1.00000
  Sc3 Sc 0.66550 0.54254 0.49235 1.00000
  Sc4 Sc 0.18970 0.96488 0.11853 1.00000
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