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CrTcNiOsPd

Alexandria ALEX

Alex-ID: agm002058712 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
CrTcNiOsPd
Alex-ID
agm002058712
Elements
5
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
135.03
ų
Cell a
5.9742
Å
Cell b
3.7721
Å
Cell c
8.4581
Å
α angle
90.00
°
β angle
134.89
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrTcNiOsPd
Ni
2.00 · 20.0%
Os
2.00 · 20.0%
Tc
2.00 · 20.0%
Pd
2.00 · 20.0%
Cr
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1890
eV/atom
Formation energy
0.1222
eV/atom
Corrected total energy
-83.1697
eV
Raw total energy
-83.1697
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
10.7218
Total magnetisation
2.0907
μB

Additional Information

Prototype ID

ABCDE_713_spg8

Decomposition

Cr3Pd5 CrNi2 TcOs3 Tc3Ni Cr

Computed at

2021-11-05 11:37:10

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: agm002058712).

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 agm002058712
data_agm002058712
_cell_length_a     5.97418
_cell_length_b     3.77214
_cell_length_c     8.45806
_cell_angle_alpha  90.00000
_cell_angle_beta   134.89421
_cell_angle_gamma  90.00000
_cell_volume       135.02748
_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
  Ni1 Ni 0.31954 0.00000 0.31722 1.00000
  Ni2 Ni 0.31954 0.50000 0.81722 1.00000
  Os1 Os 0.49913 0.00000 0.71003 1.00000
  Os2 Os 0.49913 0.50000 0.21003 1.00000
  Tc1 Tc 0.10890 0.00000 0.92639 1.00000
  Tc2 Tc 0.10890 0.50000 0.42639 1.00000
  Pd1 Pd 0.71127 0.00000 0.11135 1.00000
  Pd2 Pd 0.71127 0.50000 0.61135 1.00000
  Cr1 Cr 0.92431 0.00000 0.51679 1.00000
  Cr2 Cr 0.92431 0.50000 0.01679 1.00000
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