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Tb2Pm3Y7

Alexandria ALEX

Alex-ID: agm005603670 · 空间群: Cmmm (#65)

基础信息

化学式
Tb2Pm3Y7
Alex-ID
agm005603670
元素数
3
位点数
12
空间群
Cmmm (#65)
晶系
orthorhombic
体积
422.16
ų
晶胞参数 a
3.6469
Å
晶胞参数 b
5.6250
Å
晶胞参数 c
20.6599
Å
α 角
90.00
°
β 角
95.06
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Tb2Pm3Y7
Tb
2.00 · 16.7%
Pm
3.00 · 25.0%
Y
7.00 · 58.3%

能量与稳定性

凸包上方能量
0.2417
eV/atom
形成能
0.2331
eV/atom
校正后总能量
-65.9613
eV
原始总能量
-65.9613
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0051
eV
费米能级态密度
20.4594
总磁矩
1.1213
μB

其他信息

原型 ID

A2B3C7_198_spg65

分解产物

Tb(PmY3)2 PmY2 Tb5Pm3

计算时间

2023-06-13 18:54:25.320621

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: agm005603670).

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 agm005603670
data_agm005603670
_cell_length_a     3.64692
_cell_length_b     5.62504
_cell_length_c     20.65992
_cell_angle_alpha  90.00004
_cell_angle_beta   95.06284
_cell_angle_gamma  90.00000
_cell_volume       422.16485
_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 0.36294 0.50000 0.72634 1.00000
  Tb2 Tb 0.63706 0.50000 0.27366 1.00000
  Pm1 Pm 0.50000 0.50000 0.00000 1.00000
  Pm2 Pm 0.83078 1.00000 0.66212 1.00000
  Pm3 Pm 0.16922 0.00000 0.33788 1.00000
  Y1 Y 0.28492 0.50000 0.57011 1.00000
  Y2 Y 0.71508 0.50000 0.42989 1.00000
  Y3 Y 0.41459 1.00000 0.82955 1.00000
  Y4 Y 0.00000 0.00000 0.00000 1.00000
  Y5 Y 0.58541 0.00000 0.17045 1.00000
  Y6 Y 0.06729 0.50000 0.13418 1.00000
  Y7 Y 0.93271 0.50000 0.86582 1.00000
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