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Sr2NpInTe5

Alexandria ALEX

Alex-ID: agm005160735 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Sr2NpInTe5
Alex-ID
agm005160735
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
629.88
ų
Cell a
4.5078
Å
Cell b
10.3037
Å
Cell c
13.8979
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2NpInTe5
Sr
4.00 · 22.2%
Np
2.00 · 11.1%
In
2.00 · 11.1%
Te
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0510
eV/atom
Formation energy
-1.0064
eV/atom
Corrected total energy
-87.7103
eV
Raw total energy
-87.7103
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
14.5627
Total magnetisation
7.9367
μB

Additional Information

Prototype ID

ABC2D5_200_spg36

Decomposition

NpTe2 SrTe InTe

Computed at

2023-01-19 13:52:00.432372

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: agm005160735).

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 agm005160735
data_agm005160735
_cell_length_a     4.50778
_cell_length_b     10.30365
_cell_length_c     13.89787
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.63543
_cell_volume       629.87563
_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 0.87374 0.74748 0.81949 1.00000
  Sr2 Sr 0.11883 0.23767 0.68008 1.00000
  Sr3 Sr 0.12626 0.25252 0.31949 1.00000
  Sr4 Sr 0.88117 0.76233 0.18008 1.00000
  Np1 Np 0.79290 0.58579 0.51778 1.00000
  Np2 Np 0.20710 0.41421 0.01778 1.00000
  In1 In 0.55785 0.11571 0.94380 1.00000
  In2 In 0.44215 0.88429 0.44380 1.00000
  Te1 Te 0.36038 0.72076 0.00226 1.00000
  Te2 Te 0.69100 0.38200 0.85789 1.00000
  Te3 Te 0.49780 0.99561 0.76505 1.00000
  Te4 Te 0.29272 0.58543 0.67119 1.00000
  Te5 Te 0.95175 0.90351 0.56643 1.00000
  Te6 Te 0.63962 0.27924 0.50226 1.00000
  Te7 Te 0.30900 0.61800 0.35789 1.00000
  Te8 Te 0.50220 0.00439 0.26505 1.00000
  Te9 Te 0.70728 0.41457 0.17119 1.00000
  Te10 Te 0.04825 0.09649 0.06643 1.00000
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