Navigation

HEAS Data Platform · Materials Science Database

Nd5Tm5(Ge5Rh2)4

Alexandria ALEX

Alex-ID: agm019302091 · Space group: Amm2 (#38)

Basic Information

Formula
Nd5Tm5(Ge5Rh2)4
Alex-ID
agm019302091
Elements
4
Sites
38
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
746.02
ų
Cell a
13.1116
Å
Cell b
13.1116
Å
Cell c
4.3395
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5Tm5(Ge5Rh2)4
Nd
5.00 · 13.2%
Tm
5.00 · 13.2%
Ge
20.00 · 52.6%
Rh
8.00 · 21.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8157
eV/atom
Corrected total energy
-228.3509
eV
Raw total energy
-228.3509
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
18.8139
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B5C8D20_1_spg38

Decomposition

Nd3Ge5 Tm5(Ge5Rh2)2 Nd2Ge5Rh3 Tm4Ge6Rh7

Computed at

2024-12-05 06:11:55

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: agm019302091).

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 agm019302091
data_agm019302091
_cell_length_a     13.11164
_cell_length_b     13.11164
_cell_length_c     4.33950
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.14900
_cell_volume       746.02318
_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
  Nd1 Nd 0.61373 0.38627 0.50000 1.00000
  Nd2 Nd 0.88681 0.88596 0.50000 1.00000
  Nd3 Nd 0.11404 0.11319 0.50000 1.00000
  Nd4 Nd 0.00196 0.49963 0.00000 1.00000
  Nd5 Nd 0.50037 0.99804 0.00000 1.00000
  Tm1 Tm 0.17597 0.82403 0.50000 1.00000
  Tm2 Tm 0.82558 0.17442 0.50000 1.00000
  Tm3 Tm 0.67368 0.67467 0.50000 1.00000
  Tm4 Tm 0.32533 0.32632 0.50000 1.00000
  Tm5 Tm 0.38821 0.61179 0.50000 1.00000
  Ge1 Ge 0.06839 0.93161 0.00000 1.00000
  Ge2 Ge 0.93275 0.06725 0.00000 1.00000
  Ge3 Ge 0.56773 0.56666 0.00000 1.00000
  Ge4 Ge 0.43334 0.43227 0.00000 1.00000
  Ge5 Ge 0.16316 0.30093 0.00000 1.00000
  Ge6 Ge 0.83807 0.69951 0.00000 1.00000
  Ge7 Ge 0.66218 0.19936 0.00000 1.00000
  Ge8 Ge 0.33814 0.79865 0.00000 1.00000
  Ge9 Ge 0.80064 0.33782 0.00000 1.00000
  Ge10 Ge 0.20135 0.66186 0.00000 1.00000
  Ge11 Ge 0.69907 0.83684 0.00000 1.00000
  Ge12 Ge 0.30049 0.16193 0.00000 1.00000
  Ge13 Ge 0.16468 0.50074 0.50000 1.00000
  Ge14 Ge 0.83956 0.50398 0.50000 1.00000
  Ge15 Ge 0.66191 0.00165 0.50000 1.00000
  Ge16 Ge 0.33863 0.99706 0.50000 1.00000
  Ge17 Ge 0.99835 0.33809 0.50000 1.00000
  Ge18 Ge 0.00294 0.66137 0.50000 1.00000
  Ge19 Ge 0.49926 0.83532 0.50000 1.00000
  Ge20 Ge 0.49602 0.16044 0.50000 1.00000
  Rh1 Rh 0.24979 0.47913 0.00000 1.00000
  Rh2 Rh 0.75432 0.52307 0.00000 1.00000
  Rh3 Rh 0.74624 0.02254 0.00000 1.00000
  Rh4 Rh 0.25459 0.97614 0.00000 1.00000
  Rh5 Rh 0.97746 0.25376 0.00000 1.00000
  Rh6 Rh 0.02386 0.74541 0.00000 1.00000
  Rh7 Rh 0.52087 0.75021 0.00000 1.00000
  Rh8 Rh 0.47693 0.24568 0.00000 1.00000
Get direct link