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Cr5(TcH)2

Alexandria ALEX

Alex-ID: agm007145223 · Space group: P1 (#1)

Basic Information

Formula
Cr5(TcH)2
Alex-ID
agm007145223
Elements
3
Sites
18
Space group
P1 (#1)
Crystal system
triclinic
Volume
185.79
ų
Cell a
4.2446
Å
Cell b
6.4294
Å
Cell c
7.2597
Å
α angle
79.68
°
β angle
87.91
°
γ angle
72.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr5(TcH)2
Cr
10.00 · 55.6%
Tc
4.00 · 22.2%
H
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1560
eV/atom
Formation energy
0.0883
eV/atom
Corrected total energy
-149.0681
eV
Raw total energy
-149.0681
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0246
eV
DOS at Fermi level
15.2815
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_2319_spg1

Decomposition

CrTcH2 Tc4H3 Cr

Computed at

2025-05-26 20:45:36

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: agm007145223).

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 agm007145223
data_agm007145223
_cell_length_a     4.24462
_cell_length_b     6.42944
_cell_length_c     7.25966
_cell_angle_alpha  79.67708
_cell_angle_beta   87.90541
_cell_angle_gamma  72.43260
_cell_volume       185.79031
_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
  Cr1 Cr 0.16963 0.92182 0.32879 1.00000
  Cr2 Cr 0.68394 0.80471 0.17006 1.00000
  Cr3 Cr 0.43142 0.35627 0.73906 1.00000
  Cr4 Cr 0.14398 0.82320 0.66742 1.00000
  Cr5 Cr 0.63118 0.95771 0.81729 1.00000
  Cr6 Cr 0.43684 0.26838 0.07322 1.00000
  Cr7 Cr 0.77964 0.65017 0.52668 1.00000
  Cr8 Cr 0.03038 0.21581 0.61900 1.00000
  Cr9 Cr 0.27745 0.54357 0.36132 1.00000
  Cr10 Cr 0.26486 0.65988 0.03852 1.00000
  Tc1 Tc 0.04292 0.08143 0.97107 1.00000
  Tc2 Tc 0.55607 0.08534 0.45381 1.00000
  Tc3 Tc 0.85967 0.51791 0.88284 1.00000
  Tc4 Tc 0.89490 0.36482 0.25487 1.00000
  H1 H 0.39240 0.60306 0.57251 1.00000
  H2 H 0.65759 0.35365 0.48608 1.00000
  H3 H 0.47088 0.73285 0.82950 1.00000
  H4 H 0.77623 0.05942 0.20798 1.00000
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