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TmU2BeC4

Alexandria ALEX

Alex-ID: agm004780943 · Space group: Cmcm (#63)

Basic Information

Formula
TmU2BeC4
Alex-ID
agm004780943
Elements
4
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
216.37
ų
Cell a
3.5571
Å
Cell b
5.7781
Å
Cell c
11.0645
Å
α angle
90.00
°
β angle
90.00
°
γ angle
107.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmU2BeC4
Tm
2.00 · 12.5%
U
4.00 · 25.0%
Be
2.00 · 12.5%
C
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0976
eV/atom
Formation energy
-0.1461
eV/atom
Corrected total energy
-137.6769
eV
Raw total energy
-137.6769
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
9.4757
Total magnetisation
0.8927
μB

Additional Information

Prototype ID

ABC2D4_403_spg63

Decomposition

TmUC2 UC2 Tm(UC)2 Be2C

Computed at

2023-01-21 17:56:48.494440

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: agm004780943).

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 agm004780943
data_agm004780943
_cell_length_a     3.55709
_cell_length_b     5.77809
_cell_length_c     11.06452
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  107.92718
_cell_volume       216.36965
_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 0.10808 0.21616 0.75000 1.00000
  Tm2 Tm 0.89192 0.78384 0.25000 1.00000
  U1 U 0.37303 0.74606 0.55652 1.00000
  U2 U 0.62697 0.25394 0.05652 1.00000
  U3 U 0.62697 0.25394 0.44348 1.00000
  U4 U 0.37303 0.74606 0.94348 1.00000
  Be1 Be 0.84179 0.68358 0.75000 1.00000
  Be2 Be 0.15821 0.31642 0.25000 1.00000
  C1 C 0.25409 0.50817 0.11782 1.00000
  C2 C 0.74591 0.49183 0.61782 1.00000
  C3 C 0.74591 0.49183 0.88218 1.00000
  C4 C 0.25409 0.50817 0.38218 1.00000
  C5 C 0.00000 0.00000 0.50000 1.00000
  C6 C 0.00000 0.00000 0.00000 1.00000
  C7 C 0.44156 0.88312 0.75000 1.00000
  C8 C 0.55844 0.11688 0.25000 1.00000
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