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TbDyY5Tm2

Alexandria ALEX

Alex-ID: agm005154387 · 空间群: Cmc2_1 (#36)

基础信息

化学式
TbDyY5Tm2
Alex-ID
agm005154387
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
586.46
ų
晶胞参数 a
5.5882
Å
晶胞参数 b
10.3720
Å
晶胞参数 c
10.5066
Å
α 角
90.00
°
β 角
90.00
°
γ 角
105.63
°

组成

元素组成(原子分数)
组成信息
化学式
TbDyY5Tm2
Tb
2.00 · 11.1%
Dy
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
0.1657
eV/atom
形成能
0.1592
eV/atom
校正后总能量
-98.1234
eV
原始总能量
-98.1234
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0108
eV
费米能级态密度
32.1385
总磁矩
0.0012
μB

其他信息

原型 ID

ABC2D5_204_spg36

分解产物

TbDy5 DyTm5 Y5Tm Tb5Dy

计算时间

2023-01-19 17:52:56.296537

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: agm005154387).

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 agm005154387
data_agm005154387
_cell_length_a     5.58823
_cell_length_b     10.37205
_cell_length_c     10.50659
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.62792
_cell_volume       586.46393
_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 0.80355 0.60710 0.51351 1.00000
  Tb2 Tb 0.19645 0.39290 0.01351 1.00000
  Dy1 Dy 0.58725 0.17450 0.95137 1.00000
  Dy2 Dy 0.41275 0.82550 0.45137 1.00000
  Y1 Y 0.38655 0.77309 0.02394 1.00000
  Y2 Y 0.72129 0.44257 0.81548 1.00000
  Y3 Y 0.47901 0.95803 0.73758 1.00000
  Y4 Y 0.30021 0.60042 0.70572 1.00000
  Y5 Y 0.98325 0.96650 0.52207 1.00000
  Y6 Y 0.61345 0.22691 0.52394 1.00000
  Y7 Y 0.27871 0.55743 0.31548 1.00000
  Y8 Y 0.52099 0.04197 0.23758 1.00000
  Y9 Y 0.69979 0.39958 0.20572 1.00000
  Y10 Y 0.01675 0.03350 0.02207 1.00000
  Tm1 Tm 0.88756 0.77512 0.81643 1.00000
  Tm2 Tm 0.11040 0.22081 0.73788 1.00000
  Tm3 Tm 0.11244 0.22488 0.31643 1.00000
  Tm4 Tm 0.88960 0.77919 0.23788 1.00000
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