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TmUCr2O8

Alexandria ALEX

Alex-ID: agm004906705 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
TmUCr2O8
Alex-ID
agm004906705
Elements
4
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
150.09
ų
Cell a
4.7895
Å
Cell b
4.7881
Å
Cell c
6.5460
Å
α angle
90.00
°
β angle
90.00
°
γ angle
88.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmUCr2O8
Tm
1.00 · 8.3%
U
1.00 · 8.3%
Cr
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1089
eV/atom
Formation energy
-2.9793
eV/atom
Corrected total energy
-110.4237
eV
Raw total energy
-100.7794
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0673
eV
DOS at Fermi level
3.5200
Total magnetisation
4.9969
μB

Additional Information

Prototype ID

ABC2D8_356_spg65

Decomposition

Tm2UO6 UO3 Cr2O3 CrO2

Computed at

2023-01-09 00:43:55.386435

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: agm004906705).

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 agm004906705
data_agm004906705
_cell_length_a     4.78954
_cell_length_b     4.78808
_cell_length_c     6.54600
_cell_angle_alpha  89.99755
_cell_angle_beta   89.99787
_cell_angle_gamma  88.97876
_cell_volume       150.09378
_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
  Tm1 Tm 0.00000 0.00000 0.50000 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.50000 0.50000 0.74163 1.00000
  Cr2 Cr 0.50000 0.50000 0.25837 1.00000
  O1 O 0.20363 0.79574 0.23822 1.00000
  O2 O 0.68878 0.68938 1.00000 1.00000
  O3 O 0.79637 0.20426 0.23822 1.00000
  O4 O 0.79637 0.20426 0.76178 1.00000
  O5 O 0.31122 0.31062 0.00000 1.00000
  O6 O 0.20363 0.79574 0.76178 1.00000
  O7 O 0.67548 0.67614 0.50000 1.00000
  O8 O 0.32452 0.32386 0.50000 1.00000
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