BaNdEuSbO6

Alexandria ALEX

Alex-ID: agm005233659 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

BaNdEuSbO6

Alex-ID

agm005233659

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

313.94

Å³

晶胞参数 a

6.0379

晶胞参数 b

6.0741

晶胞参数 c

8.5605

α 角

90.29

β 角

90.49

γ 角

89.91

组成

元素组成（原子分数）

组成信息

化学式

BaNdEuSbO6

2.00 · 10.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.0673

eV/atom

形成能

-2.9861

eV/atom

校正后总能量

-161.4041

原始总能量

-152.9766

电子结构

间接带隙

0.1602

直接带隙

0.1602

费米能级态密度

35.2088

总磁矩

13.9807

μB

其他信息

原型 ID

ABCDE6_4_spg7

分解产物

Ba2Sb2O5 Eu3SbO6 Nd3SbO7 Ba2NdSbO6 Nd2O3

计算时间

2023-05-08 12:40:59.647273

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: agm005233659).

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 agm005233659
data_agm005233659
_cell_length_a     6.03788
_cell_length_b     6.07410
_cell_length_c     8.56051
_cell_angle_alpha  90.28599
_cell_angle_beta   90.48585
_cell_angle_gamma  89.91254
_cell_volume       313.93839
_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 0.50557 0.52260 0.24979 1.00000
  Ba2 Ba 0.49443 0.47740 0.75021 1.00000
  Nd1 Nd 0.00000 0.50000 0.00000 1.00000
  Nd2 Nd 0.50000 0.00000 0.50000 1.00000
  Eu1 Eu 0.99080 0.03323 0.25213 1.00000
  Eu2 Eu 0.00920 0.96677 0.74787 1.00000
  Sb1 Sb 0.50000 0.00000 0.00000 1.00000
  Sb2 Sb 0.00000 0.50000 0.50000 1.00000
  O1 O 0.23975 0.20070 0.94788 1.00000
  O2 O 0.26494 0.69962 0.52619 1.00000
  O3 O 0.76025 0.79930 0.05212 1.00000
  O4 O 0.73506 0.30038 0.47381 1.00000
  O5 O 0.29481 0.74226 0.96333 1.00000
  O6 O 0.18864 0.22814 0.54843 1.00000
  O7 O 0.70519 0.25774 0.03667 1.00000
  O8 O 0.81136 0.77186 0.45157 1.00000
  O9 O 0.40906 0.00330 0.22962 1.00000
  O10 O 0.06027 0.45465 0.26948 1.00000
  O11 O 0.59094 0.99670 0.77038 1.00000
  O12 O 0.93973 0.54535 0.73052 1.00000

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