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Cr2Tc2H7

Alexandria ALEX

Alex-ID: agm006294086 · Space group: Fd-3m (#227)

Alexandria Database API

Basic Information

Formula
Cr2Tc2H7
Alex-ID
agm006294086
Elements
3
Sites
22
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
146.67
ų
Cell a
5.9195
Å
Cell b
5.9195
Å
Cell c
5.9195
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr2Tc2H7
Cr
4.00 · 18.2%
Tc
4.00 · 18.2%
H
14.00 · 63.6%

Energy & Stability

Energy above hull
0.1658
eV/atom
Formation energy
0.0685
eV/atom
Corrected total energy
-123.8059
eV
Raw total energy
-123.8059
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
12.7818
Total magnetisation
-0.0020
μB

Additional Information

Prototype ID

A2B2C7_1595_spg1

Decomposition

CrTcH2 H2

Computed at

2024-02-21 20:07:12

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: agm006294086).

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 agm006294086
data_agm006294086
_cell_length_a     5.91954
_cell_length_b     5.91954
_cell_length_c     5.91954
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       146.67231
_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 0.12500 0.12500 0.62500 1.00000
  Cr2 Cr 0.62500 0.12500 0.12500 1.00000
  Cr3 Cr 0.12500 0.62500 0.12500 1.00000
  Cr4 Cr 0.12500 0.12500 0.12500 1.00000
  Tc1 Tc 0.62500 0.62500 0.62500 1.00000
  Tc2 Tc 0.62500 0.12500 0.62500 1.00000
  Tc3 Tc 0.12500 0.62500 0.62500 1.00000
  Tc4 Tc 0.62500 0.62500 0.12500 1.00000
  H1 H 0.23453 0.76547 0.23453 1.00000
  H2 H 0.76547 0.23453 0.23453 1.00000
  H3 H 0.01547 0.48453 0.48453 1.00000
  H4 H 0.48453 0.01547 0.48453 1.00000
  H5 H 0.75000 0.75000 0.75000 1.00000
  H6 H 0.23453 0.23453 0.76547 1.00000
  H7 H 0.01547 0.01547 0.48453 1.00000
  H8 H 0.48453 0.48453 0.01547 1.00000
  H9 H 0.01547 0.48453 0.01547 1.00000
  H10 H 0.48453 0.01547 0.01547 1.00000
  H11 H 0.76547 0.76547 0.23453 1.00000
  H12 H 0.50000 0.50000 0.50000 1.00000
  H13 H 0.23453 0.76547 0.76547 1.00000
  H14 H 0.76547 0.23453 0.76547 1.00000
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