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TbPrY5Tm2

Alexandria ALEX

Alex-ID: agm005146545 · 空间群: Cmc2_1 (#36)

基础信息

化学式
TbPrY5Tm2
Alex-ID
agm005146545
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
596.14
ų
晶胞参数 a
5.6358
Å
晶胞参数 b
10.4837
Å
晶胞参数 c
10.4752
Å
α 角
90.00
°
β 角
90.00
°
γ 角
105.59
°

组成

元素组成(原子分数)
组成信息
化学式
TbPrY5Tm2
Tb
2.00 · 11.1%
Pr
2.00 · 11.1%
Y
10.00 · 55.6%
Tm
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.1676
eV/atom
形成能
0.1595
eV/atom
校正后总能量
-98.4786
eV
原始总能量
-98.4786
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0089
eV
费米能级态密度
30.5997
总磁矩
0.0003
μB

其他信息

原型 ID

ABC2D5_204_spg36

分解产物

TbPrY4 YTm2

计算时间

2023-01-19 17:54:59.918542

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: agm005146545).

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 agm005146545
data_agm005146545
_cell_length_a     5.63576
_cell_length_b     10.48369
_cell_length_c     10.47525
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.59210
_cell_volume       596.13907
_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 0.58685 0.17370 0.94682 1.00000
  Tb2 Tb 0.41315 0.82630 0.44682 1.00000
  Pr1 Pr 0.80309 0.60618 0.51543 1.00000
  Pr2 Pr 0.19691 0.39382 0.01543 1.00000
  Y1 Y 0.39056 0.78111 0.02603 1.00000
  Y2 Y 0.72217 0.44434 0.81529 1.00000
  Y3 Y 0.47736 0.95471 0.73697 1.00000
  Y4 Y 0.30108 0.60215 0.70553 1.00000
  Y5 Y 0.98403 0.96805 0.52294 1.00000
  Y6 Y 0.60944 0.21889 0.52603 1.00000
  Y7 Y 0.27783 0.55566 0.31529 1.00000
  Y8 Y 0.52264 0.04529 0.23697 1.00000
  Y9 Y 0.69892 0.39785 0.20553 1.00000
  Y10 Y 0.01597 0.03195 0.02294 1.00000
  Tm1 Tm 0.88739 0.77478 0.82027 1.00000
  Tm2 Tm 0.11106 0.22212 0.73468 1.00000
  Tm3 Tm 0.11261 0.22522 0.32027 1.00000
  Tm4 Tm 0.88894 0.77788 0.23468 1.00000
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