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Ca3Pm2NpTe6

Alexandria ALEX

Alex-ID: agm004615486 · Space group: C2/m (#12)

Basic Information

Formula
Ca3Pm2NpTe6
Alex-ID
agm004615486
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
380.66
ų
Cell a
4.4378
Å
Cell b
9.0263
Å
Cell c
10.0611
Å
α angle
104.09
°
β angle
102.74
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Pm2NpTe6
Ca
3.00 · 25.0%
Pm
2.00 · 16.7%
Np
1.00 · 8.3%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1001
eV/atom
Formation energy
-1.3494
eV/atom
Corrected total energy
-63.4904
eV
Raw total energy
-63.4904
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
17.5053
Total magnetisation
4.9458
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Pm2Te3 Pm5Te6 Np2Te CaTe

Computed at

2022-06-26 16:12:30.892615

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: agm004615486).

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 agm004615486
data_agm004615486
_cell_length_a     4.43780
_cell_length_b     9.02631
_cell_length_c     10.06113
_cell_angle_alpha  104.08914
_cell_angle_beta   102.74084
_cell_angle_gamma  90.00000
_cell_volume       380.65546
_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 0.50000 0.50000 0.00000 1.00000
  Ca2 Ca 0.83270 0.16704 0.66540 1.00000
  Ca3 Ca 0.16730 0.83296 0.33460 1.00000
  Pm1 Pm 0.83446 0.66856 0.66893 1.00000
  Pm2 Pm 0.16554 0.33144 0.33107 1.00000
  Np1 Np 0.50000 0.00000 0.00000 1.00000
  Te1 Te 0.33317 0.91913 0.66634 1.00000
  Te2 Te 0.66669 0.58470 0.33338 1.00000
  Te3 Te 0.66683 0.08087 0.33366 1.00000
  Te4 Te 0.99883 0.24892 0.99766 1.00000
  Te5 Te 0.00117 0.75108 0.00234 1.00000
  Te6 Te 0.33331 0.41530 0.66662 1.00000
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