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Tm2U3Mn6Ga

Alexandria ALEX

Alex-ID: agm032283151 · Space group: P-1 (#2)

Basic Information

Formula
Tm2U3Mn6Ga
Alex-ID
agm032283151
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
203.59
ų
Cell a
5.5828
Å
Cell b
5.5970
Å
Cell c
7.7808
Å
α angle
83.26
°
β angle
76.07
°
γ angle
59.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2U3Mn6Ga
Tm
2.00 · 16.7%
U
3.00 · 25.0%
Mn
6.00 · 50.0%
Ga
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.1675
eV/atom
Corrected total energy
-102.8624
eV
Raw total energy
-102.8624
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.7115
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Tm2U3Mn6Ga

Computed at

2024-12-03 11:17:58

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: agm032283151).

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 agm032283151
data_agm032283151
_cell_length_a     5.58275
_cell_length_b     5.59700
_cell_length_c     7.78077
_cell_angle_alpha  83.25777
_cell_angle_beta   76.07488
_cell_angle_gamma  59.62586
_cell_volume       203.58556
_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 0.69676 0.66583 0.90747 1.00000
  Tm2 Tm 0.30324 0.33417 0.09253 1.00000
  U1 U 0.83911 0.33669 0.49933 1.00000
  U2 U 0.16089 0.66331 0.50067 1.00000
  U3 U 0.50000 0.00000 0.50000 1.00000
  Mn1 Mn 0.22265 0.20113 0.74480 1.00000
  Mn2 Mn 0.24548 0.85559 0.25918 1.00000
  Mn3 Mn 0.77735 0.79887 0.25520 1.00000
  Mn4 Mn 0.27741 0.65887 0.74212 1.00000
  Mn5 Mn 0.75452 0.14441 0.74082 1.00000
  Mn6 Mn 0.72259 0.34113 0.25788 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
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