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Ba9La3Nb7Ni5O36

Alexandria ALEX

Alex-ID: agm010669077 · 空间群: Pmm2 (#25)

Alexandria Database API

基础信息

化学式
Ba9La3Nb7Ni5O36
Alex-ID
agm010669077
元素数
5
位点数
60
空间群
Pmm2 (#25)
晶系
orthorhombic
体积
834.52
ų
晶胞参数 a
5.7972
Å
晶胞参数 b
8.2750
Å
晶胞参数 c
17.3961
Å
α 角
90.00
°
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
Ba9La3Nb7Ni5O36
Ba
9.00 · 15.0%
La
3.00 · 5.0%
Nb
7.00 · 11.7%
Ni
5.00 · 8.3%
O
36.00 · 60.0%

能量与稳定性

凸包上方能量
0.0383
eV/atom
形成能
-2.9376
eV/atom
校正后总能量
-486.2443
eV
原始总能量
-450.1419
eV

电子结构

间接带隙
2.2576
eV
直接带隙
2.3769
eV
费米能级态密度
0.0000
总磁矩
9.9435
μB

其他信息

原型 ID

A3B5C7D9E36_0_spg25

分解产物

Ba3Nb2NiO9 La3NbO7 NiO

计算时间

2024-08-29 13:08:16.416746

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: agm010669077).

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 agm010669077
data_agm010669077
_cell_length_a     5.79718
_cell_length_b     8.27496
_cell_length_c     17.39608
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       834.51518
_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 0.00000 0.74173 0.00000 1.00000
  Ba2 Ba 0.50000 0.25881 0.82837 1.00000
  Ba3 Ba 0.50000 0.74392 0.82911 1.00000
  Ba4 Ba 0.00000 0.24619 0.66164 1.00000
  Ba5 Ba 0.50000 0.74787 0.50000 1.00000
  Ba6 Ba 0.50000 0.25881 0.17163 1.00000
  Ba7 Ba 0.00000 0.24619 0.33836 1.00000
  Ba8 Ba 0.50000 0.74392 0.17089 1.00000
  Ba9 Ba 0.00000 0.25674 0.00000 1.00000
  La1 La 0.00000 0.70635 0.67376 1.00000
  La2 La 0.50000 0.20031 0.50000 1.00000
  La3 La 0.00000 0.70635 0.32624 1.00000
  Nb1 Nb 0.50000 0.00128 0.00000 1.00000
  Nb2 Nb 0.50000 0.50316 0.00000 1.00000
  Nb3 Nb 0.00000 0.99973 0.82472 1.00000
  Nb4 Nb 0.50000 0.50159 0.66173 1.00000
  Nb5 Nb 0.00000 0.99648 0.50000 1.00000
  Nb6 Nb 0.50000 0.50159 0.33827 1.00000
  Nb7 Nb 0.00000 0.99973 0.17528 1.00000
  Ni1 Ni 0.00000 0.49705 0.83481 1.00000
  Ni2 Ni 0.50000 0.99859 0.66525 1.00000
  Ni3 Ni 0.50000 0.99859 0.33475 1.00000
  Ni4 Ni 0.00000 0.50423 0.50000 1.00000
  Ni5 Ni 0.00000 0.49705 0.16519 1.00000
  O1 O 0.25790 0.49671 0.91883 1.00000
  O2 O 0.50000 0.24268 0.00000 1.00000
  O3 O 0.74210 0.49671 0.91883 1.00000
  O4 O 0.75478 0.99958 0.75002 1.00000
  O5 O 0.74603 0.99423 0.91822 1.00000
  O6 O 0.00000 0.23780 0.83557 1.00000
  O7 O 0.00000 0.75574 0.82778 1.00000
  O8 O 0.24522 0.99958 0.75002 1.00000
  O9 O 0.25397 0.99423 0.91822 1.00000
  O10 O 0.24293 0.51959 0.58699 1.00000
  O11 O 0.24577 0.50916 0.74447 1.00000
  O12 O 0.50000 0.26240 0.65770 1.00000
  O13 O 0.50000 0.74812 0.66713 1.00000
  O14 O 0.75707 0.51959 0.58699 1.00000
  O15 O 0.75423 0.50916 0.74447 1.00000
  O16 O 0.74497 0.01360 0.42158 1.00000
  O17 O 0.74497 0.01360 0.57842 1.00000
  O18 O 0.00000 0.25067 0.50000 1.00000
  O19 O 0.00000 0.76211 0.50000 1.00000
  O20 O 0.25503 0.01360 0.42158 1.00000
  O21 O 0.25503 0.01360 0.57842 1.00000
  O22 O 0.24577 0.50916 0.25553 1.00000
  O23 O 0.24293 0.51959 0.41301 1.00000
  O24 O 0.50000 0.74812 0.33287 1.00000
  O25 O 0.50000 0.26240 0.34230 1.00000
  O26 O 0.75423 0.50916 0.25553 1.00000
  O27 O 0.75707 0.51959 0.41301 1.00000
  O28 O 0.75478 0.99958 0.24998 1.00000
  O29 O 0.74603 0.99423 0.08178 1.00000
  O30 O 0.00000 0.23780 0.16443 1.00000
  O31 O 0.00000 0.75574 0.17222 1.00000
  O32 O 0.24522 0.99958 0.24998 1.00000
  O33 O 0.25397 0.99423 0.08178 1.00000
  O34 O 0.25790 0.49671 0.08117 1.00000
  O35 O 0.50000 0.74873 0.00000 1.00000
  O36 O 0.74210 0.49671 0.08117 1.00000
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