Ba14LiLa7(Cu10O21)2

Alexandria ALEX

Alex-ID: agm011099005 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Ba14LiLa7(Cu10O21)2

Alex-ID

agm011099005

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

1,328.93

Å³

晶胞参数 a

8.8199

晶胞参数 b

12.4526

晶胞参数 c

12.8420

α 角

95.60

β 角

105.97

γ 角

98.04

组成

元素组成（原子分数）

组成信息

化学式

Ba14LiLa7(Cu10O21)2

14.00 · 16.7%

1.00 · 1.2%

7.00 · 8.3%

20.00 · 23.8%

42.00 · 50.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.2362

eV/atom

校正后总能量

-542.6068

原始总能量

-513.1106

电子结构

间接带隙

0.0000

直接带隙

0.0018

费米能级态密度

45.1688

总磁矩

-1.4195

μB

其他信息

原型 ID

AB7C14D20E42_0_spg1

分解产物

Ba14LiLa7(Cu10O21)2

计算时间

2024-09-20 17:40:25.928389

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: agm011099005).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm011099005
data_agm011099005
_cell_length_a     8.81987
_cell_length_b     12.45261
_cell_length_c     12.84203
_cell_angle_alpha  95.59795
_cell_angle_beta   105.96693
_cell_angle_gamma  98.03873
_cell_volume       1328.93153
_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 0.05937 0.18740 0.80469 1.00000
  Ba2 Ba 0.62918 0.04400 0.80499 1.00000
  Ba3 Ba 0.48791 0.32933 0.80644 1.00000
  Ba4 Ba 0.08305 0.52767 0.19383 1.00000
  Ba5 Ba 0.34649 0.61559 0.80675 1.00000
  Ba6 Ba 0.22496 0.24109 0.19258 1.00000
  Ba7 Ba 0.20380 0.90041 0.80501 1.00000
  Ba8 Ba 0.77352 0.75697 0.80511 1.00000
  Ba9 Ba 0.65430 0.38474 0.19362 1.00000
  Ba10 Ba 0.79855 0.09906 0.19364 1.00000
  Ba11 Ba 0.36708 0.95649 0.19376 1.00000
  Ba12 Ba 0.91718 0.47238 0.80685 1.00000
  Ba13 Ba 0.51145 0.67025 0.19470 1.00000
  Ba14 Ba 0.94137 0.81382 0.19372 1.00000
  Li1 Li 0.85945 0.95316 0.67203 1.00000
  La1 La 0.21490 0.57149 0.49946 1.00000
  La2 La 0.35606 0.28569 0.49911 1.00000
  La3 La 0.50504 0.99923 0.50253 1.00000
  La4 La 0.06864 0.85836 0.50262 1.00000
  La5 La 0.78548 0.42837 0.49928 1.00000
  La6 La 0.92676 0.14039 0.50254 1.00000
  La7 La 0.64666 0.71758 0.50291 1.00000
  Cu1 Cu 0.99603 0.99906 0.99038 1.00000
  Cu2 Cu 0.14355 0.71388 0.00069 1.00000
  Cu3 Cu 0.42961 0.14336 0.00120 1.00000
  Cu4 Cu 0.28514 0.42850 0.99998 1.00000
  Cu5 Cu 0.01007 0.33618 0.35755 1.00000
  Cu6 Cu 0.13207 0.37854 0.64189 1.00000
  Cu7 Cu 0.15427 0.05109 0.35995 1.00000
  Cu8 Cu 0.27321 0.09190 0.63926 1.00000
  Cu9 Cu 0.41787 0.80542 0.63966 1.00000
  Cu10 Cu 0.70213 0.23478 0.64002 1.00000
  Cu11 Cu 0.29622 0.76591 0.35844 1.00000
  Cu12 Cu 0.43948 0.48002 0.35793 1.00000
  Cu13 Cu 0.85705 0.28610 0.00075 1.00000
  Cu14 Cu 0.57193 0.85733 0.00202 1.00000
  Cu15 Cu 0.71505 0.57154 0.00050 1.00000
  Cu16 Cu 0.56107 0.51936 0.64186 1.00000
  Cu17 Cu 0.58141 0.19333 0.35701 1.00000
  Cu18 Cu 0.72269 0.90749 0.35320 1.00000
  Cu19 Cu 0.86747 0.62283 0.35743 1.00000
  Cu20 Cu 0.98917 0.66221 0.64020 1.00000
  O1 O 0.06095 0.02073 0.62750 1.00000
  O2 O 0.19800 0.23486 0.63017 1.00000
  O3 O 0.36519 0.12252 0.85396 1.00000
  O4 O 0.05926 0.01989 0.13795 1.00000
  O5 O 0.08069 0.69289 0.85336 1.00000
  O6 O 0.05466 0.51985 0.62857 1.00000
  O7 O 0.08721 0.19494 0.36994 1.00000
  O8 O 0.22292 0.40848 0.85238 1.00000
  O9 O 0.08708 0.69577 0.36992 1.00000
  O10 O 0.34116 0.44708 0.62909 1.00000
  O11 O 0.20458 0.73380 0.63148 1.00000
  O12 O 0.47943 0.16101 0.63103 1.00000
  O13 O 0.22959 0.40978 0.36901 1.00000
  O14 O 0.37186 0.12393 0.36898 1.00000
  O15 O 0.34237 0.94753 0.63214 1.00000
  O16 O 0.62689 0.37403 0.62849 1.00000
  O17 O 0.49306 0.16408 0.14880 1.00000
  O18 O 0.76594 0.09467 0.62781 1.00000
  O19 O 0.48535 0.65983 0.63082 1.00000
  O20 O 0.65086 0.54954 0.85289 1.00000
  O21 O 0.51558 0.33835 0.36983 1.00000
  O22 O 0.51017 0.83619 0.85477 1.00000
  O23 O 0.37328 0.62474 0.37089 1.00000
  O24 O 0.65843 0.05221 0.36976 1.00000
  O25 O 0.23015 0.91045 0.37088 1.00000
  O26 O 0.20621 0.73525 0.14821 1.00000
  O27 O 0.79372 0.26518 0.85339 1.00000
  O28 O 0.34851 0.44894 0.14761 1.00000
  O29 O 0.51529 0.83830 0.36892 1.00000
  O30 O 0.62004 0.87308 0.62795 1.00000
  O31 O 0.91473 0.30618 0.63199 1.00000
  O32 O 0.80126 0.26705 0.37001 1.00000
  O33 O 0.76982 0.58860 0.63211 1.00000
  O34 O 0.65879 0.55280 0.36999 1.00000
  O35 O 0.63480 0.87850 0.14976 1.00000
  O36 O 0.91519 0.79898 0.62800 1.00000
  O37 O 0.93222 0.97753 0.84139 1.00000
  O38 O 0.77820 0.59297 0.14809 1.00000
  O39 O 0.92065 0.30692 0.14835 1.00000
  O40 O 0.94441 0.48145 0.36990 1.00000
  O41 O 0.80118 0.76759 0.36980 1.00000
  O42 O 0.94359 0.98123 0.36802 1.00000

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