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Tm5Hf5(Ge5Os2)4

Alexandria ALEX

Alex-ID: agm020272885 · Space group: Amm2 (#38)

Basic Information

Formula
Tm5Hf5(Ge5Os2)4
Alex-ID
agm020272885
Elements
4
Sites
38
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
700.10
ų
Cell a
12.9141
Å
Cell b
4.1979
Å
Cell c
12.9142
Å
α angle
90.00
°
β angle
90.17
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm5Hf5(Ge5Os2)4
Tm
5.00 · 13.2%
Hf
5.00 · 13.2%
Ge
20.00 · 52.6%
Os
8.00 · 21.1%

Energy & Stability

Energy above hull
0.0471
eV/atom
Formation energy
-0.4623
eV/atom
Corrected total energy
-271.8786
eV
Raw total energy
-271.8786
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.1691
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B5C8D20_0_spg38

Decomposition

TmGe2 Tm5(Ge7Os2)2 HfGeOs Ge

Computed at

2024-12-03 05:44:50

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: agm020272885).

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 agm020272885
data_agm020272885
_cell_length_a     12.91405
_cell_length_b     4.19791
_cell_length_c     12.91424
_cell_angle_alpha  90.00000
_cell_angle_beta   90.16769
_cell_angle_gamma  90.00000
_cell_volume       700.10356
_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 0.37972 0.50000 0.62028 1.00000
  Tm2 Tm 0.87986 0.50000 0.88030 1.00000
  Tm3 Tm 0.11969 0.50000 0.12016 1.00000
  Tm4 Tm 0.49994 0.00000 0.00082 1.00000
  Tm5 Tm 0.99918 0.00000 0.50004 1.00000
  Hf1 Hf 0.82550 0.50000 0.17450 1.00000
  Hf2 Hf 0.17090 0.50000 0.82910 1.00000
  Hf3 Hf 0.67022 0.50000 0.67010 1.00000
  Hf4 Hf 0.32992 0.50000 0.32975 1.00000
  Hf5 Hf 0.62882 0.50000 0.37121 1.00000
  Ge1 Ge 0.93209 0.00000 0.06792 1.00000
  Ge2 Ge 0.06664 0.00000 0.93335 1.00000
  Ge3 Ge 0.56559 0.00000 0.56653 1.00000
  Ge4 Ge 0.43348 0.00000 0.43441 1.00000
  Ge5 Ge 0.30476 0.00000 0.16615 1.00000
  Ge6 Ge 0.69754 0.00000 0.83435 1.00000
  Ge7 Ge 0.19699 0.00000 0.66464 1.00000
  Ge8 Ge 0.80236 0.00000 0.33515 1.00000
  Ge9 Ge 0.33535 0.00000 0.80301 1.00000
  Ge10 Ge 0.66485 0.00000 0.19765 1.00000
  Ge11 Ge 0.83386 0.00000 0.69521 1.00000
  Ge12 Ge 0.16565 0.00000 0.30249 1.00000
  Ge13 Ge 0.49117 0.50000 0.15795 1.00000
  Ge14 Ge 0.51053 0.50000 0.84478 1.00000
  Ge15 Ge 0.00956 0.50000 0.65574 1.00000
  Ge16 Ge 0.99093 0.50000 0.34457 1.00000
  Ge17 Ge 0.34424 0.50000 0.99044 1.00000
  Ge18 Ge 0.65544 0.50000 0.00909 1.00000
  Ge19 Ge 0.84204 0.50000 0.50884 1.00000
  Ge20 Ge 0.15525 0.50000 0.48943 1.00000
  Os1 Os 0.48355 0.00000 0.25367 1.00000
  Os2 Os 0.51960 0.00000 0.74987 1.00000
  Os3 Os 0.01906 0.00000 0.74935 1.00000
  Os4 Os 0.97986 0.00000 0.25123 1.00000
  Os5 Os 0.25063 0.00000 0.98094 1.00000
  Os6 Os 0.74878 0.00000 0.02014 1.00000
  Os7 Os 0.74633 0.00000 0.51643 1.00000
  Os8 Os 0.25014 0.00000 0.48042 1.00000
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