Sr6TbEr2(MoO6)3

Alexandria ALEX

Alex-ID: agm010909488 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Sr6TbEr2(MoO6)3

Alex-ID

agm010909488

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

432.61

Å³

晶胞参数 a

10.2009

晶胞参数 b

10.2009

晶胞参数 c

5.8891

α 角

73.23

β 角

106.77

γ 角

131.92

组成

元素组成（原子分数）

组成信息

化学式

Sr6TbEr2(MoO6)3

6.00 · 20.0%

1.00 · 3.3%

2.00 · 6.7%

3.00 · 10.0%

18.00 · 60.0%

能量与稳定性

凸包上方能量

0.0231

eV/atom

形成能

-3.1180

eV/atom

校正后总能量

-239.1767

原始总能量

-215.9425

电子结构

间接带隙

0.9585

直接带隙

0.9585

费米能级态密度

-0.0415

总磁矩

3.0000

μB

其他信息

原型 ID

AB2C3D6E18_8_spg12

分解产物

Sr2TbMoO6 Sr2ErMoO6

计算时间

2025-01-06 10:36:31

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: agm010909488).

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 agm010909488
data_agm010909488
_cell_length_a     10.20087
_cell_length_b     10.20087
_cell_length_c     5.88911
_cell_angle_alpha  73.22575
_cell_angle_beta   106.77425
_cell_angle_gamma  131.92044
_cell_volume       432.60801
_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
  Sr1 Sr 0.08118 0.41684 0.82974 1.00000
  Sr2 Sr 0.75219 0.75219 0.50000 1.00000
  Sr3 Sr 0.41684 0.08118 0.17026 1.00000
  Sr4 Sr 0.24781 0.24781 0.50000 1.00000
  Sr5 Sr 0.91882 0.58316 0.17026 1.00000
  Sr6 Sr 0.58316 0.91882 0.82974 1.00000
  Tb1 Tb 0.50000 0.50000 0.00000 1.00000
  Er1 Er 0.83333 0.16667 0.33275 1.00000
  Er2 Er 0.16667 0.83333 0.66725 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  Mo2 Mo 0.66730 0.33270 0.66870 1.00000
  Mo3 Mo 0.33270 0.66730 0.33130 1.00000
  O1 O 0.09816 0.43374 0.33291 1.00000
  O2 O 0.76758 0.76758 0.00000 1.00000
  O3 O 0.43374 0.09816 0.66709 1.00000
  O4 O 0.23242 0.23242 0.00000 1.00000
  O5 O 0.90184 0.56626 0.66709 1.00000
  O6 O 0.56626 0.90184 0.33291 1.00000
  O7 O 0.23403 0.76597 0.05210 1.00000
  O8 O 0.56860 0.43140 0.39101 1.00000
  O9 O 0.90195 0.09805 0.71736 1.00000
  O10 O 0.09805 0.90195 0.28264 1.00000
  O11 O 0.43140 0.56860 0.60899 1.00000
  O12 O 0.76597 0.23403 0.94790 1.00000
  O13 O 0.93900 0.06100 0.23437 1.00000
  O14 O 0.27178 0.72822 0.56631 1.00000
  O15 O 0.60790 0.39210 0.90469 1.00000
  O16 O 0.06100 0.93900 0.76563 1.00000
  O17 O 0.39210 0.60790 0.09531 1.00000
  O18 O 0.72822 0.27178 0.43369 1.00000

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