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Ca2Tm2Np5

Alexandria ALEX

Alex-ID: agm008944375 · Space group: C2/m (#12)

Basic Information

Formula
Ca2Tm2Np5
Alex-ID
agm008944375
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
224.58
ų
Cell a
5.7450
Å
Cell b
5.7450
Å
Cell c
10.9611
Å
α angle
61.58
°
β angle
61.58
°
γ angle
46.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Tm2Np5
Ca
2.00 · 22.2%
Tm
2.00 · 22.2%
Np
5.00 · 55.6%

Energy & Stability

Energy above hull
0.4873
eV/atom
Formation energy
0.4873
eV/atom
Corrected total energy
-73.2653
eV
Raw total energy
-73.2653
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
26.3751
Total magnetisation
7.4533
μB

Additional Information

Prototype ID

A2B2C5_369_spg12

Decomposition

Ca Tm Np

Computed at

2024-03-10 09:24:14.108246

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: agm008944375).

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 agm008944375
data_agm008944375
_cell_length_a     5.74502
_cell_length_b     5.74502
_cell_length_c     10.96114
_cell_angle_alpha  61.58444
_cell_angle_beta   61.58444
_cell_angle_gamma  46.52761
_cell_volume       224.57767
_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
  Ca1 Ca 0.24638 0.24638 0.75217 1.00000
  Ca2 Ca 0.75362 0.75362 0.24783 1.00000
  Tm1 Tm 0.38135 0.38135 0.37595 1.00000
  Tm2 Tm 0.61865 0.61865 0.62405 1.00000
  Np1 Np 0.88254 0.88254 0.88779 1.00000
  Np2 Np 0.11746 0.11746 0.11221 1.00000
  Np3 Np 0.39549 0.39549 0.97621 1.00000
  Np4 Np 0.60451 0.60451 0.02379 1.00000
  Np5 Np 0.00000 0.00000 0.50000 1.00000
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