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Sr2NpCuTe5

Alexandria ALEX

Alex-ID: agm005158043 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Sr2NpCuTe5
Alex-ID
agm005158043
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
586.15
ų
Cell a
4.4201
Å
Cell b
10.0883
Å
Cell c
13.4721
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2NpCuTe5
Sr
4.00 · 22.2%
Np
2.00 · 11.1%
Cu
2.00 · 11.1%
Te
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0719
eV/atom
Formation energy
-0.9399
eV/atom
Corrected total energy
-89.2941
eV
Raw total energy
-89.2941
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0446
eV
DOS at Fermi level
18.7528
Total magnetisation
5.2116
μB

Additional Information

Prototype ID

ABC2D5_211_spg36

Decomposition

NpTe3 SrTe Cu

Computed at

2023-01-20 08:21:10.801484

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: agm005158043).

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 agm005158043
data_agm005158043
_cell_length_a     4.42011
_cell_length_b     10.08828
_cell_length_c     13.47215
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.65450
_cell_volume       586.14736
_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
  Sr1 Sr 0.88602 0.77203 0.83423 1.00000
  Sr2 Sr 0.11786 0.23572 0.69655 1.00000
  Sr3 Sr 0.11398 0.22797 0.33423 1.00000
  Sr4 Sr 0.88214 0.76428 0.19655 1.00000
  Np1 Np 0.80396 0.60791 0.52014 1.00000
  Np2 Np 0.19604 0.39209 0.02014 1.00000
  Cu1 Cu 0.57249 0.14497 0.92888 1.00000
  Cu2 Cu 0.42751 0.85503 0.42888 1.00000
  Te1 Te 0.35026 0.70051 0.01522 1.00000
  Te2 Te 0.69849 0.39698 0.86316 1.00000
  Te3 Te 0.50130 0.00261 0.76595 1.00000
  Te4 Te 0.30276 0.60551 0.67454 1.00000
  Te5 Te 0.95512 0.91024 0.52529 1.00000
  Te6 Te 0.64974 0.29949 0.51522 1.00000
  Te7 Te 0.30151 0.60302 0.36316 1.00000
  Te8 Te 0.49870 0.99739 0.26595 1.00000
  Te9 Te 0.69724 0.39449 0.17454 1.00000
  Te10 Te 0.04488 0.08976 0.02529 1.00000
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