导航

HEAS Data Platform · 材料科学计算数据库

Ba6Si6CN14

Alexandria ALEX

Alex-ID: agm003278917 · 空间群: P-6 (#174)

Alexandria Database API

基础信息

化学式
Ba6Si6CN14
Alex-ID
agm003278917
元素数
4
位点数
81
空间群
P-6 (#174)
晶系
hexagonal
体积
1,314.67
ų
晶胞参数 a
5.5452
Å
晶胞参数 b
16.5457
Å
晶胞参数 c
16.5457
Å
α 角
120.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Ba6Si6CN14
Ba
18.00 · 22.2%
Si
18.00 · 22.2%
C
3.00 · 3.7%
N
42.00 · 51.9%

能量与稳定性

凸包上方能量
0.0367
eV/atom
形成能
-1.2133
eV/atom
校正后总能量
-592.1771
eV
原始总能量
-592.1771
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
25.8662
总磁矩
0.0003
μB

其他信息

原型 ID

AB6C6D14_0_spg174

分解产物

Ba2Si5N8 BaSiN2 BaCN2 BaN6

计算时间

2022-06-03 06:44:16.323805

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003278917).

文献引用

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}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm003278917
data_agm003278917
_cell_length_a     5.54516
_cell_length_b     16.54574
_cell_length_c     16.54574
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1314.67002
_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 0.49397 0.17250 1.00000
  Ba2 Ba 0.50000 0.67854 0.50603 1.00000
  Ba3 Ba 0.50000 0.82750 0.32146 1.00000
  Ba4 Ba 0.50000 0.51269 0.65065 1.00000
  Ba5 Ba 0.50000 0.13796 0.48731 1.00000
  Ba6 Ba 0.50000 0.34935 0.86204 1.00000
  Ba7 Ba 0.00000 0.47405 0.31795 1.00000
  Ba8 Ba 0.00000 0.84391 0.52595 1.00000
  Ba9 Ba 0.00000 0.68205 0.15609 1.00000
  Ba10 Ba 0.00000 0.34435 0.50755 1.00000
  Ba11 Ba 0.00000 0.16320 0.65565 1.00000
  Ba12 Ba 0.00000 0.49245 0.83680 1.00000
  Ba13 Ba 0.50000 0.16204 0.99016 1.00000
  Ba14 Ba 0.50000 0.82812 0.83796 1.00000
  Ba15 Ba 0.50000 0.00984 0.17188 1.00000
  Ba16 Ba 0.00000 0.17612 0.19352 1.00000
  Ba17 Ba 0.00000 0.01740 0.82388 1.00000
  Ba18 Ba 0.00000 0.80648 0.98260 1.00000
  Si1 Si 0.50000 0.44776 0.43011 1.00000
  Si2 Si 0.50000 0.98236 0.55224 1.00000
  Si3 Si 0.50000 0.56989 0.01764 1.00000
  Si4 Si 0.00000 0.64926 0.76348 1.00000
  Si5 Si 0.00000 0.11422 0.35074 1.00000
  Si6 Si 0.00000 0.23652 0.88578 1.00000
  Si7 Si 0.50000 0.64807 0.88525 1.00000
  Si8 Si 0.50000 0.23718 0.35193 1.00000
  Si9 Si 0.50000 0.11475 0.76282 1.00000
  Si10 Si 0.00000 0.57042 0.55204 1.00000
  Si11 Si 0.00000 0.98162 0.42958 1.00000
  Si12 Si 0.00000 0.44796 0.01838 1.00000
  Si13 Si 0.50000 0.31606 0.21886 1.00000
  Si14 Si 0.50000 0.90280 0.68394 1.00000
  Si15 Si 0.50000 0.78114 0.09720 1.00000
  Si16 Si 0.00000 0.31474 0.09588 1.00000
  Si17 Si 0.00000 0.78114 0.68526 1.00000
  Si18 Si 0.00000 0.90412 0.21886 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
  C2 C 0.00000 0.66667 0.33333 1.00000
  C3 C 0.50000 0.33333 0.66667 1.00000
  N1 N 0.00000 0.55741 0.64981 1.00000
  N2 N 0.00000 0.09239 0.44259 1.00000
  N3 N 0.00000 0.35019 0.90761 1.00000
  N4 N 0.72444 0.33333 0.66667 1.00000
  N5 N 0.27556 0.33333 0.66667 1.00000
  N6 N 0.50000 0.35092 0.44469 1.00000
  N7 N 0.50000 0.09377 0.64908 1.00000
  N8 N 0.50000 0.55531 0.90623 1.00000
  N9 N 0.50000 0.42663 0.31660 1.00000
  N10 N 0.50000 0.88996 0.57337 1.00000
  N11 N 0.50000 0.68340 0.11004 1.00000
  N12 N 0.75104 0.30496 0.15290 1.00000
  N13 N 0.75104 0.84793 0.69504 1.00000
  N14 N 0.24896 0.30496 0.15290 1.00000
  N15 N 0.75104 0.84710 0.15207 1.00000
  N16 N 0.24896 0.84793 0.69504 1.00000
  N17 N 0.24896 0.84710 0.15207 1.00000
  N18 N 0.75129 0.63812 0.81980 1.00000
  N19 N 0.75129 0.18168 0.36188 1.00000
  N20 N 0.24871 0.63812 0.81980 1.00000
  N21 N 0.75129 0.18020 0.81832 1.00000
  N22 N 0.24871 0.18168 0.36188 1.00000
  N23 N 0.24871 0.18020 0.81832 1.00000
  N24 N 0.77555 0.66667 0.33333 1.00000
  N25 N 0.22445 0.66667 0.33333 1.00000
  N26 N 0.77554 0.00000 0.00000 1.00000
  N27 N 0.22446 0.00000 0.00000 1.00000
  N28 N 0.50000 0.22432 0.24111 1.00000
  N29 N 0.50000 0.01679 0.77568 1.00000
  N30 N 0.50000 0.75889 0.98321 1.00000
  N31 N 0.00000 0.42637 0.11059 1.00000
  N32 N 0.00000 0.68422 0.57363 1.00000
  N33 N 0.00000 0.88941 0.31578 1.00000
  N34 N 0.74900 0.51486 0.48633 1.00000
  N35 N 0.74900 0.97146 0.48514 1.00000
  N36 N 0.25100 0.51486 0.48633 1.00000
  N37 N 0.74900 0.51367 0.02854 1.00000
  N38 N 0.25100 0.97146 0.48514 1.00000
  N39 N 0.25100 0.51367 0.02854 1.00000
  N40 N 0.00000 0.22185 0.98246 1.00000
  N41 N 0.00000 0.76060 0.77815 1.00000
  N42 N 0.00000 0.01754 0.23940 1.00000
获取直接链接