Tb4Nd11Er9

Alexandria ALEX

Alex-ID: agm005750423 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式

Tb4Nd11Er9

Alex-ID

agm005750423

元素数

位点数

空间群

Cmmm (#65)

晶系

orthorhombic

体积

797.20

Å³

晶胞参数 a

3.6666

晶胞参数 b

15.3766

晶胞参数 c

15.3766

α 角

113.14

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

Tb4Nd11Er9

4.00 · 16.7%

11.00 · 45.8%

9.00 · 37.5%

能量与稳定性

凸包上方能量

0.0631

eV/atom

形成能

0.0593

eV/atom

校正后总能量

-110.6688

原始总能量

-110.6688

电子结构

间接带隙

0.0000

直接带隙

0.0025

费米能级态密度

29.9303

总磁矩

0.0008

μB

其他信息

原型 ID

A4B9C11_1_spg65

分解产物

Tb(NdEr3)2 Tb5Nd3 Nd

计算时间

2023-07-11 03:36:19.766947

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: agm005750423).

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 agm005750423
data_agm005750423
_cell_length_a     3.66663
_cell_length_b     15.37660
_cell_length_c     15.37660
_cell_angle_alpha  113.13816
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       797.19979
_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 0.50000 0.55538 0.75857 1.00000
  Tb2 Tb 0.50000 0.44462 0.24143 1.00000
  Tb3 Tb 0.50000 0.75857 0.55538 1.00000
  Tb4 Tb 0.50000 0.24143 0.44462 1.00000
  Nd1 Nd 0.00000 0.59481 0.95715 1.00000
  Nd2 Nd 0.00000 0.40519 0.04285 1.00000
  Nd3 Nd 0.00000 0.95715 0.59481 1.00000
  Nd4 Nd 0.00000 0.04285 0.40519 1.00000
  Nd5 Nd 0.00000 0.63187 0.36813 1.00000
  Nd6 Nd 0.00000 0.36813 0.63187 1.00000
  Nd7 Nd 0.00000 0.83978 0.16022 1.00000
  Nd8 Nd 0.00000 0.16022 0.83978 1.00000
  Nd9 Nd 0.00000 0.00000 0.00000 1.00000
  Nd10 Nd 0.00000 0.70804 0.70804 1.00000
  Nd11 Nd 0.00000 0.29196 0.29196 1.00000
  Er1 Er 0.50000 0.63117 0.16543 1.00000
  Er2 Er 0.50000 0.36883 0.83457 1.00000
  Er3 Er 0.50000 0.16543 0.63117 1.00000
  Er4 Er 0.50000 0.83457 0.36883 1.00000
  Er5 Er 0.50000 0.78709 0.93238 1.00000
  Er6 Er 0.50000 0.21291 0.06762 1.00000
  Er7 Er 0.50000 0.93238 0.78709 1.00000
  Er8 Er 0.50000 0.06762 0.21291 1.00000
  Er9 Er 0.50000 0.50000 0.50000 1.00000

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