Er6Tm3Pb

Alexandria ALEX

Alex-ID: agm005997015 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式

Er6Tm3Pb

Alex-ID

agm005997015

元素数

位点数

空间群

P2_1/m (#11)

晶系

monoclinic

体积

603.54

Å³

晶胞参数 a

3.4755

晶胞参数 b

12.5433

晶胞参数 c

14.0923

α 角

100.76

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

Er6Tm3Pb

12.00 · 60.0%

6.00 · 30.0%

2.00 · 10.0%

能量与稳定性

凸包上方能量

0.1257

eV/atom

形成能

-0.0192

eV/atom

校正后总能量

-89.3835

原始总能量

-89.3835

电子结构

间接带隙

0.0000

直接带隙

0.0012

费米能级态密度

26.2566

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C6_705_spg11

分解产物

Er2Tm ErTm2 Er5Pb3

计算时间

2023-09-15 00:15:42

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: agm005997015).

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 agm005997015
data_agm005997015
_cell_length_a     3.47547
_cell_length_b     12.54332
_cell_length_c     14.09231
_cell_angle_alpha  100.75912
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       603.53997
_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
  Er1 Er 0.75000 0.48912 0.69118 1.00000
  Er2 Er 0.25000 0.51088 0.30882 1.00000
  Er3 Er 0.75000 0.80705 0.07509 1.00000
  Er4 Er 0.25000 0.19295 0.92491 1.00000
  Er5 Er 0.75000 0.34338 0.11737 1.00000
  Er6 Er 0.25000 0.65662 0.88263 1.00000
  Er7 Er 0.75000 0.75071 0.30686 1.00000
  Er8 Er 0.25000 0.24929 0.69314 1.00000
  Er9 Er 0.75000 0.11580 0.46807 1.00000
  Er10 Er 0.25000 0.88420 0.53193 1.00000
  Er11 Er 0.75000 0.77064 0.71496 1.00000
  Er12 Er 0.25000 0.22936 0.28504 1.00000
  Tm1 Tm 0.75000 0.42276 0.90353 1.00000
  Tm2 Tm 0.25000 0.57724 0.09647 1.00000
  Tm3 Tm 0.75000 0.62779 0.50149 1.00000
  Tm4 Tm 0.25000 0.37221 0.49851 1.00000
  Tm5 Tm 0.75000 0.07559 0.09943 1.00000
  Tm6 Tm 0.25000 0.92441 0.90057 1.00000
  Pb1 Pb 0.75000 0.03162 0.72528 1.00000
  Pb2 Pb 0.25000 0.96838 0.27472 1.00000

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