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Y3Mn2B2N3

Alexandria ALEX

Alex-ID: agm002199528 · Space group: I4/mmm (#139)

Basic Information

Formula
Y3Mn2B2N3
Alex-ID
agm002199528
Elements
4
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
123.09
ų
Cell a
3.4393
Å
Cell b
3.4393
Å
Cell c
10.6866
Å
α angle
99.26
°
β angle
99.26
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3Mn2B2N3
Y
3.00 · 30.0%
B
2.00 · 20.0%
Mn
2.00 · 20.0%
N
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0985
eV/atom
Formation energy
-1.2271
eV/atom
Corrected total energy
-87.2114
eV
Raw total energy
-87.2114
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0134
eV
DOS at Fermi level
4.7455
Total magnetisation
1.2219
μB

Additional Information

Prototype ID

A2B2C3D3_0_spg139

Decomposition

YN MnB

Computed at

2018-07-09 05:41:10

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: agm002199528).

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 agm002199528
data_agm002199528
_cell_length_a     3.43927
_cell_length_b     3.43927
_cell_length_c     10.68661
_cell_angle_alpha  99.25799
_cell_angle_beta   99.25798
_cell_angle_gamma  89.99563
_cell_volume       123.09261
_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
  Y1 Y 0.62126 0.62126 0.24266 1.00000
  Y2 Y 0.37874 0.37874 0.75734 1.00000
  Y3 Y 0.00000 0.00000 1.00000 1.00000
  B1 B 0.81556 0.81556 0.63086 1.00000
  B2 B 0.18445 0.18445 0.36914 1.00000
  Mn1 Mn 0.25010 0.74991 0.50000 1.00000
  Mn2 Mn 0.74990 0.25010 0.50000 1.00000
  N1 N 0.88667 0.88667 0.77318 1.00000
  N2 N 0.50000 0.50000 1.00000 1.00000
  N3 N 0.11333 0.11333 0.22682 1.00000
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