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U2TiNiS5

Alexandria ALEX

Alex-ID: agm005149872 · Space group: Cmc2_1 (#36)

Basic Information

Formula
U2TiNiS5
Alex-ID
agm005149872
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
319.05
ų
Cell a
3.6302
Å
Cell b
7.9618
Å
Cell c
11.3374
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2TiNiS5
U
4.00 · 22.2%
Ti
2.00 · 11.1%
Ni
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0285
eV/atom
Formation energy
-1.6466
eV/atom
Corrected total energy
-143.4235
eV
Raw total energy
-136.7889
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0075
eV
DOS at Fermi level
22.9359
Total magnetisation
9.9121
μB

Additional Information

Prototype ID

ABC2D5_211_spg36

Decomposition

U8TiS17 U2S3 Ti3S4 UNiS2

Computed at

2023-01-19 13:53:15.711162

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: agm005149872).

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 agm005149872
data_agm005149872
_cell_length_a     3.63015
_cell_length_b     7.96177
_cell_length_c     11.33741
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.17783
_cell_volume       319.05006
_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
  U1 U 0.88637 0.77273 0.84446 1.00000
  U2 U 0.12435 0.24870 0.70015 1.00000
  U3 U 0.11363 0.22727 0.34446 1.00000
  U4 U 0.87565 0.75130 0.20015 1.00000
  Ti1 Ti 0.82351 0.64702 0.51908 1.00000
  Ti2 Ti 0.17649 0.35298 0.01908 1.00000
  Ni1 Ni 0.55896 0.11792 0.92382 1.00000
  Ni2 Ni 0.44104 0.88208 0.42382 1.00000
  S1 S 0.34035 0.68069 0.02131 1.00000
  S2 S 0.69495 0.38989 0.86738 1.00000
  S3 S 0.49839 0.99678 0.75074 1.00000
  S4 S 0.30739 0.61478 0.67479 1.00000
  S5 S 0.98124 0.96247 0.52223 1.00000
  S6 S 0.65965 0.31931 0.52131 1.00000
  S7 S 0.30505 0.61011 0.36738 1.00000
  S8 S 0.50161 0.00322 0.25074 1.00000
  S9 S 0.69261 0.38522 0.17479 1.00000
  S10 S 0.01876 0.03753 0.02223 1.00000
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