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Tm3(UC2)2

Alexandria ALEX

Alex-ID: agm005689566 · Space group: C2/m (#12)

Basic Information

Formula
Tm3(UC2)2
Alex-ID
agm005689566
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
156.56
ų
Cell a
3.6276
Å
Cell b
6.0885
Å
Cell c
7.6451
Å
α angle
86.79
°
β angle
76.28
°
γ angle
72.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3(UC2)2
Tm
3.00 · 33.3%
U
2.00 · 22.2%
C
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1226
eV/atom
Formation energy
-0.2189
eV/atom
Corrected total energy
-74.8567
eV
Raw total energy
-74.8567
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0221
eV
DOS at Fermi level
6.5647
Total magnetisation
0.8424
μB

Additional Information

Prototype ID

A2B3C4_572_spg12

Decomposition

Tm2UC3 Tm(UC)2 Tm2C

Computed at

2023-06-26 19:59:13.428182

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: agm005689566).

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 agm005689566
data_agm005689566
_cell_length_a     3.62757
_cell_length_b     6.08846
_cell_length_c     7.64512
_cell_angle_alpha  86.78990
_cell_angle_beta   76.27587
_cell_angle_gamma  72.66818
_cell_volume       156.56408
_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 0.00000 1.00000
  Tm2 Tm 0.17465 0.45624 0.19446 1.00000
  Tm3 Tm 0.82535 0.54376 0.80554 1.00000
  U1 U 0.65901 0.06710 0.61489 1.00000
  U2 U 0.34099 0.93290 0.38511 1.00000
  C1 C 0.76700 0.16840 0.29759 1.00000
  C2 C 0.23300 0.83160 0.70241 1.00000
  C3 C 0.42523 0.27288 0.87666 1.00000
  C4 C 0.57477 0.72712 0.12334 1.00000
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