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Ho3Tm2NpN6

Alexandria ALEX

Alex-ID: agm044452671 · Space group: C2/m (#12)

Basic Information

Formula
Ho3Tm2NpN6
Alex-ID
agm044452671
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
170.32
ų
Cell a
5.9315
Å
Cell b
5.9315
Å
Cell c
5.9294
Å
α angle
80.44
°
β angle
99.56
°
γ angle
59.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3Tm2NpN6
Ho
3.00 · 25.0%
Tm
2.00 · 16.7%
Np
1.00 · 8.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0032
eV/atom
Formation energy
-1.8527
eV/atom
Corrected total energy
-105.5660
eV
Raw total energy
-105.5660
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0149
eV
DOS at Fermi level
7.3488
Total magnetisation
2.7222
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Ho5NpN6 TmN NpN

Computed at

2025-02-02 12:06:33

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: agm044452671).

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 agm044452671
data_agm044452671
_cell_length_a     5.93152
_cell_length_b     5.93152
_cell_length_c     5.92941
_cell_angle_alpha  80.43585
_cell_angle_beta   99.56415
_cell_angle_gamma  59.96051
_cell_volume       170.31788
_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
  Ho1 Ho 0.16826 0.16826 0.50000 1.00000
  Ho2 Ho 0.83174 0.83174 0.50000 1.00000
  Ho3 Ho 0.50000 0.50000 0.50000 1.00000
  Tm1 Tm 0.33344 0.33344 0.00000 1.00000
  Tm2 Tm 0.66656 0.66656 0.00000 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  N1 N 0.40444 0.91938 0.24166 1.00000
  N2 N 0.24266 0.75734 0.76110 1.00000
  N3 N 0.59556 0.08062 0.75834 1.00000
  N4 N 0.08062 0.59556 0.24166 1.00000
  N5 N 0.75734 0.24266 0.23890 1.00000
  N6 N 0.91938 0.40444 0.75834 1.00000
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