Tm2(NiGe2)3

Alexandria ALEX

Alex-ID: agm011998935 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula

Tm2(NiGe2)3

Alex-ID

agm011998935

Elements

Sites

Space group

Cmcm (#63)

Crystal system

orthorhombic

Volume

377.67

Å³

Cell a

5.6457

Cell b

5.6425

Cell c

12.1865

α angle

90.00

β angle

103.38

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Tm2(NiGe2)3

4.00 · 18.2%

6.00 · 27.3%

12.00 · 54.5%

Energy & Stability

Energy above hull

0.0131

eV/atom

Formation energy

-0.5412

eV/atom

Corrected total energy

-119.9039

Raw total energy

-119.9039

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0101

DOS at Fermi level

12.8526

Total magnetisation

0.0004

μB

Additional Information

Prototype ID

A2B3C6_23_spg63

Decomposition

TmNi2Ge3 TmNiGe2 Ge

Computed at

2025-02-02 11:33:45

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: agm011998935).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm011998935
data_agm011998935
_cell_length_a     5.64565
_cell_length_b     5.64246
_cell_length_c     12.18652
_cell_angle_alpha  90.00000
_cell_angle_beta   103.38164
_cell_angle_gamma  90.00000
_cell_volume       377.66645
_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 0.09673 0.25000 0.19324 1.00000
  Tm2 Tm 0.59733 0.75000 0.19543 1.00000
  Tm3 Tm 0.40267 0.25000 0.80457 1.00000
  Tm4 Tm 0.90327 0.75000 0.80676 1.00000
  Ni1 Ni 0.84779 0.25000 0.69460 1.00000
  Ni2 Ni 0.74413 0.49939 0.00025 1.00000
  Ni3 Ni 0.74413 0.00061 0.00025 1.00000
  Ni4 Ni 0.25587 0.99939 0.99975 1.00000
  Ni5 Ni 0.15221 0.75000 0.30540 1.00000
  Ni6 Ni 0.25587 0.50061 0.99975 1.00000
  Ge1 Ge 0.05304 0.75000 0.10703 1.00000
  Ge2 Ge 0.53395 0.97912 0.60694 1.00000
  Ge3 Ge 0.94696 0.25000 0.89297 1.00000
  Ge4 Ge 0.55762 0.25000 0.11688 1.00000
  Ge5 Ge 0.46605 0.47912 0.39306 1.00000
  Ge6 Ge 0.07415 0.97932 0.60693 1.00000
  Ge7 Ge 0.07415 0.52068 0.60693 1.00000
  Ge8 Ge 0.46605 0.02088 0.39306 1.00000
  Ge9 Ge 0.53395 0.52088 0.60694 1.00000
  Ge10 Ge 0.92585 0.47932 0.39307 1.00000
  Ge11 Ge 0.44238 0.75000 0.88312 1.00000
  Ge12 Ge 0.92585 0.02068 0.39307 1.00000

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