Ba2Nd7Si11N23
Alexandria ALEXAlex-ID: agm006232255 · Space group: Cmmm (#65)
Basic Information
Formula
Ba2Nd7Si11N23
Alex-ID
agm006232255
Elements
4
Sites
86
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
1,249.61
ų
Cell a
12.8528
Å
Cell b
12.8528
Å
Cell c
9.7694
Å
α angle
90.00
°
β angle
90.00
°
γ angle
129.26
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ba2Nd7Si11N23
Ba
4.00 · 4.7%
Nd
14.00 · 16.3%
Si
22.00 · 25.6%
N
46.00 · 53.5%
Energy & Stability
Energy above hull
0.0174
eV/atom
Formation energy
-1.4549
eV/atom
Corrected total energy
-684.7418
eV
Raw total energy
-684.7417
eV
Electronic Structure
Indirect band gap
0.6331
eV
Direct band gap
0.7039
eV
DOS at Fermi level
-0.5074
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A2B7C11D23_0_spg65
Decomposition
BaSiN2 Nd3Si6N11 NdN
Computed at
2024-11-01 15:46:04
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: agm006232255).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm006232255
data_agm006232255
_cell_length_a 12.85283
_cell_length_b 12.85283
_cell_length_c 9.76937
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 129.25809
_cell_volume 1249.61160
_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
Ba1 Ba 0.50000 0.50000 0.79411 1.00000
Ba2 Ba 0.83396 0.83396 0.00000 1.00000
Ba3 Ba 0.16604 0.16604 0.00000 1.00000
Ba4 Ba 0.50000 0.50000 0.20589 1.00000
Nd1 Nd 0.87917 0.12083 0.29492 1.00000
Nd2 Nd 0.00000 0.50000 0.26538 1.00000
Nd3 Nd 0.50000 0.00000 0.26538 1.00000
Nd4 Nd 0.66412 0.33588 0.00000 1.00000
Nd5 Nd 0.18123 0.38682 0.50000 1.00000
Nd6 Nd 0.87917 0.12083 0.70508 1.00000
Nd7 Nd 0.38682 0.18123 0.50000 1.00000
Nd8 Nd 0.12083 0.87917 0.70508 1.00000
Nd9 Nd 0.61318 0.81877 0.50000 1.00000
Nd10 Nd 0.12083 0.87917 0.29492 1.00000
Nd11 Nd 0.33588 0.66412 0.00000 1.00000
Nd12 Nd 0.50000 0.00000 0.73462 1.00000
Nd13 Nd 0.81877 0.61318 0.50000 1.00000
Nd14 Nd 0.00000 0.50000 0.73462 1.00000
Si1 Si 0.67387 0.32613 0.33887 1.00000
Si2 Si 0.61589 0.84664 0.83886 1.00000
Si3 Si 0.67387 0.32613 0.66113 1.00000
Si4 Si 0.15297 0.15297 0.32927 1.00000
Si5 Si 0.78545 0.21455 0.50000 1.00000
Si6 Si 0.07020 0.66694 0.00000 1.00000
Si7 Si 0.21455 0.78545 0.50000 1.00000
Si8 Si 0.61589 0.84664 0.16114 1.00000
Si9 Si 0.32613 0.67387 0.33887 1.00000
Si10 Si 0.66694 0.07020 0.00000 1.00000
Si11 Si 0.92980 0.33306 0.00000 1.00000
Si12 Si 0.84703 0.84703 0.67073 1.00000
Si13 Si 0.84664 0.61589 0.83886 1.00000
Si14 Si 0.32613 0.67387 0.66113 1.00000
Si15 Si 0.84703 0.84703 0.32927 1.00000
Si16 Si 0.38411 0.15336 0.16114 1.00000
Si17 Si 0.33306 0.92980 0.00000 1.00000
Si18 Si 0.15297 0.15297 0.67073 1.00000
Si19 Si 0.84664 0.61589 0.16114 1.00000
Si20 Si 0.15336 0.38411 0.16114 1.00000
Si21 Si 0.15336 0.38411 0.83886 1.00000
Si22 Si 0.38411 0.15336 0.83886 1.00000
N1 N 0.76091 0.23909 0.00000 1.00000
N2 N 0.36184 0.63816 0.50000 1.00000
N3 N 0.23516 0.41558 0.00000 1.00000
N4 N 0.83617 0.71619 0.73474 1.00000
N5 N 0.58442 0.76484 0.00000 1.00000
N6 N 0.22135 0.52938 0.75375 1.00000
N7 N 0.52938 0.22135 0.24625 1.00000
N8 N 0.77865 0.47062 0.24625 1.00000
N9 N 0.69289 0.01452 0.14572 1.00000
N10 N 0.71619 0.83617 0.26526 1.00000
N11 N 0.98548 0.30711 0.85428 1.00000
N12 N 0.00000 0.50000 0.00000 1.00000
N13 N 0.77865 0.47062 0.75375 1.00000
N14 N 0.30711 0.98548 0.14572 1.00000
N15 N 0.47062 0.77865 0.75375 1.00000
N16 N 0.70943 0.04057 0.50000 1.00000
N17 N 0.16383 0.28381 0.73474 1.00000
N18 N 0.01452 0.69289 0.14572 1.00000
N19 N 0.28381 0.16383 0.26526 1.00000
N20 N 0.25263 0.74737 0.64931 1.00000
N21 N 0.01452 0.69289 0.85428 1.00000
N22 N 0.83617 0.71619 0.26526 1.00000
N23 N 0.69289 0.01452 0.85428 1.00000
N24 N 0.16383 0.28381 0.26526 1.00000
N25 N 0.52938 0.22135 0.75375 1.00000
N26 N 0.63816 0.36184 0.50000 1.00000
N27 N 0.47062 0.77865 0.24625 1.00000
N28 N 0.81318 0.81318 0.50000 1.00000
N29 N 0.18682 0.18682 0.50000 1.00000
N30 N 0.30711 0.98548 0.85428 1.00000
N31 N 0.29057 0.95943 0.50000 1.00000
N32 N 0.28381 0.16383 0.73474 1.00000
N33 N 0.22135 0.52938 0.24625 1.00000
N34 N 0.74737 0.25263 0.35069 1.00000
N35 N 0.23909 0.76091 0.00000 1.00000
N36 N 0.74737 0.25263 0.64931 1.00000
N37 N 0.98548 0.30711 0.14572 1.00000
N38 N 0.00000 0.00000 0.27926 1.00000
N39 N 0.95943 0.29057 0.50000 1.00000
N40 N 0.50000 0.00000 0.00000 1.00000
N41 N 0.04057 0.70943 0.50000 1.00000
N42 N 0.00000 0.00000 0.72074 1.00000
N43 N 0.71619 0.83617 0.73474 1.00000
N44 N 0.25263 0.74737 0.35069 1.00000
N45 N 0.41558 0.23516 0.00000 1.00000
N46 N 0.76484 0.58442 0.00000 1.00000
