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Dy(MnB)2

Alexandria ALEX

Alex-ID: agm002199463 · Space group: Fddd (#70)

Basic Information

Formula
Dy(MnB)2
Alex-ID
agm002199463
Elements
3
Sites
10
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
128.44
ų
Cell a
5.4033
Å
Cell b
5.4033
Å
Cell c
5.6127
Å
α angle
108.64
°
β angle
108.64
°
γ angle
109.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy(MnB)2
B
4.00 · 40.0%
Mn
4.00 · 40.0%
Dy
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1416
eV/atom
Formation energy
-0.2921
eV/atom
Corrected total energy
-75.5162
eV
Raw total energy
-75.5162
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0082
eV
DOS at Fermi level
6.8717
Total magnetisation
4.8562
μB

Additional Information

Prototype ID

AB2C2_143_spg70

Decomposition

Dy5(MnB3)2 Mn2B

Computed at

2018-07-09 05:49:15

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: agm002199463).

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 agm002199463
data_agm002199463
_cell_length_a     5.40326
_cell_length_b     5.40330
_cell_length_c     5.61274
_cell_angle_alpha  108.64203
_cell_angle_beta   108.64171
_cell_angle_gamma  109.61688
_cell_volume       128.43665
_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
  B1 B 0.94564 0.05436 0.50000 1.00000
  B2 B 0.55433 0.44568 0.50000 1.00000
  B3 B 0.69567 0.30432 1.00000 1.00000
  B4 B 0.30436 0.69564 1.00000 1.00000
  Mn1 Mn 0.62197 0.12200 0.24408 1.00000
  Mn2 Mn 0.87800 0.37804 0.75592 1.00000
  Mn3 Mn 0.37200 0.37197 0.74408 1.00000
  Mn4 Mn 0.62803 0.62800 0.25592 1.00000
  Dy1 Dy 0.25001 0.74999 0.50000 1.00000
  Dy2 Dy 0.99999 0.00001 1.00000 1.00000
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