LaNd4Ho2Th

Alexandria ALEX

Alex-ID: agm004771316 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式

LaNd4Ho2Th

Alex-ID

agm004771316

元素数

位点数

空间群

P4/mmm (#123)

晶系

tetragonal

体积

272.73

Å³

晶胞参数 a

5.1316

晶胞参数 b

5.1213

晶胞参数 c

11.5791

α 角

63.67

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

LaNd4Ho2Th

1.00 · 12.5%

4.00 · 50.0%

2.00 · 25.0%

1.00 · 12.5%

能量与稳定性

凸包上方能量

0.0528

eV/atom

形成能

0.0452

eV/atom

校正后总能量

-40.2347

原始总能量

-40.2347

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

12.8801

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D4_443_spg123

分解产物

Ho2Th La3Nd5 Nd

计算时间

2023-01-22 05:55:53.963748

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: agm004771316).

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 agm004771316
data_agm004771316
_cell_length_a     5.13160
_cell_length_b     5.12134
_cell_length_c     11.57910
_cell_angle_alpha  63.66933
_cell_angle_beta   90.00003
_cell_angle_gamma  90.00010
_cell_volume       272.73448
_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 0.50000 0.49997 0.00003 1.00000
  Nd1 Nd 0.00000 0.75539 0.74459 1.00000
  Nd2 Nd 1.00000 0.24462 0.25540 1.00000
  Nd3 Nd 0.50000 0.74321 0.25647 1.00000
  Nd4 Nd 0.50000 0.25680 0.74352 1.00000
  Ho1 Ho 1.00000 0.99995 0.00005 1.00000
  Ho2 Ho 0.50000 0.00004 0.49996 1.00000
  Th1 Th 0.00000 0.50002 0.49998 1.00000

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