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TbNdEr2Tm5

Alexandria ALEX

Alex-ID: agm005147932 · 空间群: Cmc2_1 (#36)

基础信息

化学式
TbNdEr2Tm5
Alex-ID
agm005147932
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
570.55
ų
晶胞参数 a
5.5493
Å
晶胞参数 b
10.1924
Å
晶胞参数 c
10.4832
Å
α 角
90.00
°
β 角
90.00
°
γ 角
105.80
°

组成

元素组成(原子分数)
组成信息
化学式
TbNdEr2Tm5
Tb
2.00 · 11.1%
Nd
2.00 · 11.1%
Er
4.00 · 22.2%
Tm
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.1755
eV/atom
形成能
0.1665
eV/atom
校正后总能量
-78.7792
eV
原始总能量
-78.7792
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0222
eV
费米能级态密度
28.3304
总磁矩
0.0003
μB

其他信息

原型 ID

ABC2D5_204_spg36

分解产物

ErTm5 Tb5Nd3 Nd ErTm2

计算时间

2023-01-16 15:23:12.695373

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: agm005147932).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005147932
data_agm005147932
_cell_length_a     5.54931
_cell_length_b     10.19243
_cell_length_c     10.48323
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.79683
_cell_volume       570.54816
_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 0.79943 0.59886 0.51212 1.00000
  Tb2 Tb 0.20057 0.40114 0.01212 1.00000
  Nd1 Nd 0.58310 0.16619 0.95144 1.00000
  Nd2 Nd 0.41690 0.83381 0.45144 1.00000
  Er1 Er 0.88693 0.77387 0.81941 1.00000
  Er2 Er 0.11041 0.22082 0.73514 1.00000
  Er3 Er 0.11307 0.22613 0.31941 1.00000
  Er4 Er 0.88959 0.77918 0.23514 1.00000
  Tm1 Tm 0.38909 0.77818 0.02262 1.00000
  Tm2 Tm 0.71844 0.43689 0.81094 1.00000
  Tm3 Tm 0.47813 0.95626 0.73587 1.00000
  Tm4 Tm 0.29872 0.59743 0.71028 1.00000
  Tm5 Tm 0.98213 0.96426 0.52616 1.00000
  Tm6 Tm 0.61091 0.22182 0.52262 1.00000
  Tm7 Tm 0.28156 0.56311 0.31094 1.00000
  Tm8 Tm 0.52187 0.04374 0.23587 1.00000
  Tm9 Tm 0.70128 0.40257 0.21028 1.00000
  Tm10 Tm 0.01787 0.03574 0.02616 1.00000
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