CeTm3(ThBi3)2

Alexandria ALEX

Alex-ID: agm031840580 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

CeTm3(ThBi3)2

Alex-ID

agm031840580

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

390.91

Å³

晶胞参数 a

7.8433

晶胞参数 b

7.8433

晶胞参数 c

7.7924

α 角

80.36

β 角

99.64

γ 角

59.94

组成

元素组成（原子分数）

组成信息

化学式

CeTm3(ThBi3)2

1.00 · 8.3%

3.00 · 25.0%

2.00 · 16.7%

6.00 · 50.0%

能量与稳定性

凸包上方能量

0.0026

eV/atom

形成能

-0.7157

eV/atom

校正后总能量

-66.0675

原始总能量

-66.0675

电子结构

间接带隙

0.0000

直接带隙

0.0023

费米能级态密度

10.6884

总磁矩

1.0890

μB

其他信息

原型 ID

AB2C3D6_505_spg12

分解产物

CeThBi2 Tm4ThBi5 CeTh2Bi3

计算时间

2025-02-23 00:15:02

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: agm031840580).

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 agm031840580
data_agm031840580
_cell_length_a     7.84331
_cell_length_b     7.84331
_cell_length_c     7.79242
_cell_angle_alpha  80.36291
_cell_angle_beta   99.63709
_cell_angle_gamma  59.94021
_cell_volume       390.90577
_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
  Ce1 Ce 0.00000 0.00000 0.50000 1.00000
  Tm1 Tm 0.16671 0.16671 0.00000 1.00000
  Tm2 Tm 0.83329 0.83329 0.00000 1.00000
  Tm3 Tm 0.50000 0.50000 0.00000 1.00000
  Th1 Th 0.33343 0.33343 0.50000 1.00000
  Th2 Th 0.66657 0.66657 0.50000 1.00000
  Bi1 Bi 0.42054 0.91257 0.76235 1.00000
  Bi2 Bi 0.24562 0.75438 0.23757 1.00000
  Bi3 Bi 0.57946 0.08743 0.23765 1.00000
  Bi4 Bi 0.08743 0.57946 0.76235 1.00000
  Bi5 Bi 0.75438 0.24562 0.76243 1.00000
  Bi6 Bi 0.91257 0.42054 0.23765 1.00000

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