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Tm2Np5Rh2

Alexandria ALEX

Alex-ID: agm010033880 · Space group: P-1 (#2)

Basic Information

Formula
Tm2Np5Rh2
Alex-ID
agm010033880
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
193.73
ų
Cell a
3.8565
Å
Cell b
3.8706
Å
Cell c
13.0681
Å
α angle
83.66
°
β angle
92.19
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2Np5Rh2
Tm
2.00 · 22.2%
Np
5.00 · 55.6%
Rh
2.00 · 22.2%

Energy & Stability

Energy above hull
0.3905
eV/atom
Formation energy
-0.0407
eV/atom
Corrected total energy
-88.7155
eV
Raw total energy
-88.7155
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
19.6978
Total magnetisation
3.2308
μB

Additional Information

Prototype ID

A2B2C5_576_spg65

Decomposition

Np TmRh

Computed at

2024-04-01 04:50:39

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: agm010033880).

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 agm010033880
data_agm010033880
_cell_length_a     3.85653
_cell_length_b     3.87060
_cell_length_c     13.06814
_cell_angle_alpha  83.65799
_cell_angle_beta   92.18535
_cell_angle_gamma  90.00622
_cell_volume       193.73287
_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 0.23142 0.38770 0.29159 1.00000
  Tm2 Tm 0.76858 0.61230 0.70841 1.00000
  Np1 Np 0.74389 0.87788 0.45784 1.00000
  Np2 Np 0.25611 0.12212 0.54216 1.00000
  Np3 Np 0.68993 0.47258 0.07439 1.00000
  Np4 Np 0.31007 0.52742 0.92561 1.00000
  Np5 Np 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.26442 0.09197 0.76154 1.00000
  Rh2 Rh 0.73558 0.90803 0.23846 1.00000
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