Navigation

HEAS Data Platform · Materials Science Database

Ca2Tm2Np5

Alexandria ALEX

Alex-ID: agm009696689 · Space group: P-1 (#2)

Basic Information

Formula
Ca2Tm2Np5
Alex-ID
agm009696689
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
237.56
ų
Cell a
3.4943
Å
Cell b
9.7772
Å
Cell c
8.4990
Å
α angle
60.14
°
β angle
73.38
°
γ angle
73.26
°

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
0.3022
eV/atom
Formation energy
0.3022
eV/atom
Corrected total energy
-74.9309
eV
Raw total energy
-74.9309
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.6319
Total magnetisation
-0.0013
μB

Additional Information

Prototype ID

A2B2C5_225_spg12

Decomposition

Ca Tm Np

Computed at

2024-04-12 00:21:01.101698

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: agm009696689).

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 agm009696689
data_agm009696689
_cell_length_a     3.49428
_cell_length_b     9.77719
_cell_length_c     8.49900
_cell_angle_alpha  60.13897
_cell_angle_beta   73.37691
_cell_angle_gamma  73.25855
_cell_volume       237.55502
_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 0.63502 0.63783 0.08728 1.00000
  Ca2 Ca 0.36498 0.36217 0.91272 1.00000
  Tm1 Tm 0.00996 0.67068 0.49774 1.00000
  Tm2 Tm 0.99004 0.32932 0.50226 1.00000
  Np1 Np 0.67254 0.02909 0.76218 1.00000
  Np2 Np 0.32746 0.97091 0.23782 1.00000
  Np3 Np 0.35304 0.90882 0.64975 1.00000
  Np4 Np 0.64696 0.09118 0.35025 1.00000
  Np5 Np 0.00000 0.00000 0.00000 1.00000
Get direct link