Tb3(PmEr)4

Alexandria ALEX

Alex-ID: agm005698779 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式

Tb3(PmEr)4

Alex-ID

agm005698779

元素数

位点数

空间群

Immm (#71)

晶系

orthorhombic

体积

365.58

Å³

晶胞参数 a

3.5355

晶胞参数 b

11.2905

晶胞参数 c

10.9027

α 角

121.18

β 角

99.33

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Tb3(PmEr)4

3.00 · 27.3%

4.00 · 36.4%

能量与稳定性

凸包上方能量

0.1808

eV/atom

形成能

0.1745

eV/atom

校正后总能量

-49.2318

原始总能量

-49.2318

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

14.6844

总磁矩

0.0012

μB

其他信息

原型 ID

A3B4C4_216_spg71

分解产物

PmEr2 Tb5Pm3 Pm

计算时间

2023-06-30 01:01:52.636784

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: agm005698779).

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

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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 agm005698779
data_agm005698779
_cell_length_a     3.53546
_cell_length_b     11.29050
_cell_length_c     10.90271
_cell_angle_alpha  121.18387
_cell_angle_beta   99.32532
_cell_angle_gamma  90.00021
_cell_volume       365.58192
_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
  Tb1 Tb 0.89112 0.89112 0.78224 1.00000
  Tb2 Tb 0.10888 0.10888 0.21776 1.00000
  Tb3 Tb 0.00000 0.50000 0.00000 1.00000
  Pm1 Pm 0.78785 0.28786 0.57573 1.00000
  Pm2 Pm 0.21215 0.71214 0.42427 1.00000
  Pm3 Pm 0.50000 0.78724 1.00000 1.00000
  Pm4 Pm 0.50000 0.21276 0.00000 1.00000
  Er1 Er 0.67234 0.42276 0.34461 1.00000
  Er2 Er 0.32766 0.07815 0.65539 1.00000
  Er3 Er 0.32766 0.57724 0.65539 1.00000
  Er4 Er 0.67234 0.92185 0.34461 1.00000

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