La7Dy3Tm

Alexandria ALEX

Alex-ID: agm005986359 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

La7Dy3Tm

Alex-ID

agm005986359

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

776.70

Å³

晶胞参数 a

10.3734

晶胞参数 b

10.2253

晶胞参数 c

12.9445

α 角

112.64

β 角

61.22

γ 角

139.78

组成

元素组成（原子分数）

组成信息

化学式

La7Dy3Tm

14.00 · 63.6%

6.00 · 27.3%

2.00 · 9.1%

能量与稳定性

凸包上方能量

0.1139

eV/atom

形成能

0.1103

eV/atom

校正后总能量

-103.1223

原始总能量

-103.1223

电子结构

间接带隙

0.0000

直接带隙

0.0145

费米能级态密度

32.6053

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C7_308_spg1

分解产物

La5Dy LaDy4 LaTm2

计算时间

2023-08-14 03:02:30.767519

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: agm005986359).

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 agm005986359
data_agm005986359
_cell_length_a     10.37339
_cell_length_b     10.22526
_cell_length_c     12.94447
_cell_angle_alpha  112.63583
_cell_angle_beta   61.21590
_cell_angle_gamma  139.77928
_cell_volume       776.70120
_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
  La1 La 0.13175 0.80624 0.23961 1.00000
  La2 La 0.84759 0.75177 0.73589 1.00000
  La3 La 0.18335 0.58688 0.54324 1.00000
  La4 La 0.06331 0.41609 0.07905 1.00000
  La5 La 0.62542 0.91434 0.97956 1.00000
  La6 La 0.70308 0.04523 0.48994 1.00000
  La7 La 0.29379 0.32656 0.77558 1.00000
  La8 La 0.71520 0.69684 0.24971 1.00000
  La9 La 0.42372 0.08496 0.00104 1.00000
  La10 La 0.30778 0.99545 0.49698 1.00000
  La11 La 0.95531 0.59477 0.94381 1.00000
  La12 La 0.81006 0.45661 0.46099 1.00000
  La13 La 0.18272 0.25175 0.27036 1.00000
  La14 La 0.90395 0.22154 0.74225 1.00000
  Dy1 Dy 0.43911 0.75106 0.74225 1.00000
  Dy2 Dy 0.01629 0.00648 0.00551 1.00000
  Dy3 Dy 0.89379 0.89624 0.50301 1.00000
  Dy4 Dy 0.51481 0.85029 0.24909 1.00000
  Dy5 Dy 0.49378 0.16308 0.74566 1.00000
  Dy6 Dy 0.59304 0.27353 0.23928 1.00000
  Tm1 Tm 0.51333 0.50255 0.00582 1.00000
  Tm2 Tm 0.38882 0.40775 0.50138 1.00000

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