Tm3(Ge3Au2)2

Alexandria ALEX

Alex-ID: agm008296415 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula

Tm3(Ge3Au2)2

Alex-ID

agm008296415

Elements

Sites

Space group

P2_1/m (#11)

Crystal system

monoclinic

Volume

539.45

Å³

Cell a

4.2507

Cell b

8.6322

Cell c

14.8087

α angle

83.11

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Tm3(Ge3Au2)2

6.00 · 23.1%

12.00 · 46.2%

8.00 · 30.8%

Energy & Stability

Energy above hull

0.1334

eV/atom

Formation energy

-0.4426

eV/atom

Corrected total energy

-119.9643

Raw total energy

-119.9643

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

6.5845

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A3B4C6_45_spg11

Decomposition

TmGeAu TmAu3 Ge

Computed at

2024-06-24 11:49:50.014164

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: agm008296415).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm008296415
data_agm008296415
_cell_length_a     4.25074
_cell_length_b     8.63218
_cell_length_c     14.80869
_cell_angle_alpha  83.11057
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       539.45419
_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 0.75000 0.22816 0.57671 1.00000
  Tm2 Tm 0.75000 0.46070 0.80386 1.00000
  Tm3 Tm 0.25000 0.77184 0.42329 1.00000
  Tm4 Tm 0.25000 0.53930 0.19614 1.00000
  Tm5 Tm 0.25000 0.05570 0.19809 1.00000
  Tm6 Tm 0.75000 0.94430 0.80191 1.00000
  Ge1 Ge 0.25000 0.42394 0.44993 1.00000
  Ge2 Ge 0.25000 0.90783 0.01178 1.00000
  Ge3 Ge 0.25000 0.12264 0.45058 1.00000
  Ge4 Ge 0.75000 0.29709 0.27267 1.00000
  Ge5 Ge 0.25000 0.70291 0.72733 1.00000
  Ge6 Ge 0.25000 0.19068 0.72227 1.00000
  Ge7 Ge 0.75000 0.09217 0.98822 1.00000
  Ge8 Ge 0.75000 0.80932 0.27773 1.00000
  Ge9 Ge 0.75000 0.59635 0.99156 1.00000
  Ge10 Ge 0.75000 0.87736 0.54942 1.00000
  Ge11 Ge 0.25000 0.40365 0.00844 1.00000
  Ge12 Ge 0.75000 0.57606 0.55007 1.00000
  Au1 Au 0.25000 0.71779 0.89376 1.00000
  Au2 Au 0.75000 0.03629 0.37476 1.00000
  Au3 Au 0.25000 0.22352 0.88612 1.00000
  Au4 Au 0.25000 0.96371 0.62525 1.00000
  Au5 Au 0.75000 0.28221 0.10624 1.00000
  Au6 Au 0.75000 0.77648 0.11388 1.00000
  Au7 Au 0.25000 0.46692 0.63774 1.00000
  Au8 Au 0.75000 0.53308 0.36226 1.00000

Get direct link