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Ce2UMnS5

Alexandria ALEX

Alex-ID: agm005159701 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Ce2UMnS5
Alex-ID
agm005159701
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
377.21
ų
Cell a
3.8465
Å
Cell b
8.3847
Å
Cell c
12.0159
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2UMnS5
Ce
4.00 · 22.2%
U
2.00 · 11.1%
Mn
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0632
eV/atom
Formation energy
-1.9233
eV/atom
Corrected total energy
-140.5446
eV
Raw total energy
-133.9100
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0122
eV
DOS at Fermi level
31.4129
Total magnetisation
1.3751
μB

Additional Information

Prototype ID

ABC2D5_248_spg36

Decomposition

Ce2US5 Mn

Computed at

2023-01-19 13:53:35.934837

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: agm005159701).

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 agm005159701
data_agm005159701
_cell_length_a     3.84653
_cell_length_b     8.38473
_cell_length_c     12.01593
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.26042
_cell_volume       377.20709
_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
  Ce1 Ce 0.88261 0.76522 0.84713 1.00000
  Ce2 Ce 0.12157 0.24314 0.69476 1.00000
  Ce3 Ce 0.11739 0.23478 0.34713 1.00000
  Ce4 Ce 0.87843 0.75686 0.19476 1.00000
  U1 U 0.82043 0.64085 0.52259 1.00000
  U2 U 0.17957 0.35915 0.02259 1.00000
  Mn1 Mn 0.55528 0.11055 0.92502 1.00000
  Mn2 Mn 0.44472 0.88945 0.42502 1.00000
  S1 S 0.34455 0.68910 0.02021 1.00000
  S2 S 0.69019 0.38039 0.85974 1.00000
  S3 S 0.49676 0.99351 0.75339 1.00000
  S4 S 0.30699 0.61399 0.68366 1.00000
  S5 S 0.98681 0.97362 0.51746 1.00000
  S6 S 0.65545 0.31090 0.52021 1.00000
  S7 S 0.30981 0.61961 0.35974 1.00000
  S8 S 0.50324 0.00649 0.25339 1.00000
  S9 S 0.69301 0.38601 0.18366 1.00000
  S10 S 0.01319 0.02638 0.01746 1.00000
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