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La2Tb5PmEr

Alexandria ALEX

Alex-ID: agm005165240 · 空间群: I4/mcm (#140)

Alexandria Database API

基础信息

化学式
La2Tb5PmEr
Alex-ID
agm005165240
元素数
4
位点数
18
空间群
I4/mcm (#140)
晶系
tetragonal
体积
600.74
ų
晶胞参数 a
8.6788
Å
晶胞参数 b
8.6788
Å
晶胞参数 c
10.0633
Å
α 角
115.54
°
β 角
115.54
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
La2Tb5PmEr
La
4.00 · 22.2%
Tb
10.00 · 55.6%
Pm
2.00 · 11.1%
Er
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.2631
eV/atom
形成能
0.2572
eV/atom
校正后总能量
-80.0299
eV
原始总能量
-80.0299
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
25.5432
总磁矩
0.0009
μB

其他信息

原型 ID

ABC2D5_205_spg140

分解产物

La3Tb4Pm Tb5Er LaEr2 Tb5Pm3

计算时间

2023-01-24 18:31:26.961491

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: agm005165240).

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 agm005165240
data_agm005165240
_cell_length_a     8.67882
_cell_length_b     8.67882
_cell_length_c     10.06334
_cell_angle_alpha  115.54435
_cell_angle_beta   115.54435
_cell_angle_gamma  90.00000
_cell_volume       600.73585
_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 0.11813 0.38187 0.00000 1.00000
  La2 La 0.61813 0.11813 0.00000 1.00000
  La3 La 0.38187 0.88187 1.00000 1.00000
  La4 La 0.88187 0.61813 0.00000 1.00000
  Tb1 Tb 0.92509 0.42509 0.28342 1.00000
  Tb2 Tb 0.64168 0.14168 0.71658 1.00000
  Tb3 Tb 0.07491 0.57491 0.71658 1.00000
  Tb4 Tb 0.14168 0.07491 0.71658 1.00000
  Tb5 Tb 0.57491 0.64168 0.71658 1.00000
  Tb6 Tb 0.85832 0.92509 0.28342 1.00000
  Tb7 Tb 0.42509 0.35832 0.28342 1.00000
  Tb8 Tb 0.35832 0.85832 0.28342 1.00000
  Tb9 Tb 0.50000 0.50000 0.00000 1.00000
  Tb10 Tb 0.00000 0.00000 0.00000 1.00000
  Pm1 Pm 0.25000 0.25000 0.50000 1.00000
  Pm2 Pm 0.75000 0.75000 0.50000 1.00000
  Er1 Er 0.25000 0.75000 0.50000 1.00000
  Er2 Er 0.75000 0.25000 0.50000 1.00000
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