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DyH7C2

Alexandria ALEX

Alex-ID: agm006201595 · Space group: P1 (#1)

Basic Information

Formula
DyH7C2
Alex-ID
agm006201595
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
104.50
ų
Cell a
3.7611
Å
Cell b
11.0225
Å
Cell c
3.4412
Å
α angle
124.89
°
β angle
64.62
°
γ angle
97.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyH7C2
H
7.00 · 70.0%
C
2.00 · 20.0%
Dy
1.00 · 10.0%

Energy & Stability

Energy above hull
0.2906
eV/atom
Formation energy
-0.1822
eV/atom
Corrected total energy
-47.5515
eV
Raw total energy
-47.5515
eV

Electronic Structure

Indirect band gap
0.2309
eV
Direct band gap
0.2354
eV
DOS at Fermi level
0.4392
Total magnetisation
0.0017
μB

Additional Information

Prototype ID

AB2C7_944_spg191

Decomposition

DyH3 H4C C

Computed at

2024-02-01 07:17:47

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: agm006201595).

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 agm006201595
data_agm006201595
_cell_length_a     3.76109
_cell_length_b     11.02246
_cell_length_c     3.44121
_cell_angle_alpha  124.88971
_cell_angle_beta   64.62291
_cell_angle_gamma  97.62955
_cell_volume       104.50383
_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
  H1 H 0.07165 0.05773 0.00741 1.00000
  H2 H 0.98188 0.75351 0.40018 1.00000
  H3 H 0.65814 0.61474 0.26741 1.00000
  H4 H 0.80434 0.06497 0.71592 1.00000
  H5 H 0.57976 0.75485 0.92859 1.00000
  H6 H 0.32298 0.06790 0.47387 1.00000
  H7 H 0.01124 0.61418 0.50108 1.00000
  C1 C 0.04332 0.11504 0.84164 1.00000
  C2 C 0.80799 0.68390 0.52338 1.00000
  Dy1 Dy 0.95111 0.33058 0.80868 1.00000
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