Er14(InPd)3

Alexandria ALEX

Alex-ID: agm005236370 · 空间群: P4_2/nmc (#137)

Alexandria Database API

基础信息

化学式

Er14(InPd)3

Alex-ID

agm005236370

元素数

位点数

空间群

P4_2/nmc (#137)

晶系

tetragonal

体积

2,165.44

Å³

晶胞参数 a

9.6286

晶胞参数 b

9.6286

晶胞参数 c

23.3570

α 角

90.00

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

Er14(InPd)3

56.00 · 70.0%

12.00 · 15.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.4767

eV/atom

校正后总能量

-389.2050

原始总能量

-389.2050

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

54.6084

总磁矩

-0.0004

μB

其他信息

原型 ID

A3B3C14_2_spg137

分解产物

Er14(InPd)3

计算时间

2023-02-24 11:07:48.262276

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: agm005236370).

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 agm005236370
data_agm005236370
_cell_length_a     9.62862
_cell_length_b     9.62862
_cell_length_c     23.35703
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       2165.43939
_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
  Er1 Er 0.50000 0.19282 0.21640 1.00000
  Er2 Er 0.50000 0.31246 0.73264 1.00000
  Er3 Er 0.50000 0.68754 0.73264 1.00000
  Er4 Er 0.68670 0.19158 0.35403 1.00000
  Er5 Er 0.80842 0.68670 0.64597 1.00000
  Er6 Er 0.18412 0.18412 0.00000 1.00000
  Er7 Er 0.69158 0.18670 0.85403 1.00000
  Er8 Er 0.18670 0.69158 0.14597 1.00000
  Er9 Er 0.00000 0.18754 0.76736 1.00000
  Er10 Er 0.80718 0.50000 0.78360 1.00000
  Er11 Er 0.00000 0.00000 0.89598 1.00000
  Er12 Er 0.31330 0.80842 0.35403 1.00000
  Er13 Er 0.00000 0.30718 0.28360 1.00000
  Er14 Er 0.68412 0.68412 0.50000 1.00000
  Er15 Er 0.00000 0.69282 0.28360 1.00000
  Er16 Er 0.31588 0.68412 0.50000 1.00000
  Er17 Er 0.19282 0.50000 0.78360 1.00000
  Er18 Er 0.69282 0.00000 0.71640 1.00000
  Er19 Er 0.28641 0.50000 0.94283 1.00000
  Er20 Er 0.00000 0.50000 0.53817 1.00000
  Er21 Er 0.18754 0.00000 0.23264 1.00000
  Er22 Er 0.19158 0.31330 0.64597 1.00000
  Er23 Er 0.68412 0.31588 0.50000 1.00000
  Er24 Er 0.31246 0.50000 0.26736 1.00000
  Er25 Er 0.78641 0.00000 0.55717 1.00000
  Er26 Er 0.50000 0.50000 0.39598 1.00000
  Er27 Er 0.21359 0.00000 0.55717 1.00000
  Er28 Er 0.50000 0.50000 0.60402 1.00000
  Er29 Er 0.31330 0.19158 0.35403 1.00000
  Er30 Er 0.68670 0.80842 0.35403 1.00000
  Er31 Er 0.81330 0.69158 0.14597 1.00000
  Er32 Er 0.81588 0.81588 0.00000 1.00000
  Er33 Er 0.00000 0.81246 0.76736 1.00000
  Er34 Er 0.50000 0.00000 0.46183 1.00000
  Er35 Er 0.68754 0.50000 0.26736 1.00000
  Er36 Er 0.00000 0.78641 0.44283 1.00000
  Er37 Er 0.30842 0.81330 0.85403 1.00000
  Er38 Er 0.30718 0.00000 0.71640 1.00000
  Er39 Er 0.18412 0.81588 0.00000 1.00000
  Er40 Er 0.00000 0.00000 0.10402 1.00000
  Er41 Er 0.81246 0.00000 0.23264 1.00000
  Er42 Er 0.69158 0.81330 0.85403 1.00000
  Er43 Er 0.50000 0.80718 0.21640 1.00000
  Er44 Er 0.71359 0.50000 0.94283 1.00000
  Er45 Er 0.80842 0.31330 0.64597 1.00000
  Er46 Er 0.50000 0.00000 0.96183 1.00000
  Er47 Er 0.81588 0.18412 0.00000 1.00000
  Er48 Er 0.50000 0.28641 0.05717 1.00000
  Er49 Er 0.50000 0.71359 0.05717 1.00000
  Er50 Er 0.30842 0.18670 0.85403 1.00000
  Er51 Er 0.31588 0.31588 0.50000 1.00000
  Er52 Er 0.81330 0.30842 0.14597 1.00000
  Er53 Er 0.19158 0.68670 0.64597 1.00000
  Er54 Er 0.00000 0.21359 0.44283 1.00000
  Er55 Er 0.00000 0.50000 0.03817 1.00000
  Er56 Er 0.18670 0.30842 0.14597 1.00000
  In1 In 0.50000 0.83868 0.60497 1.00000
  In2 In 0.00000 0.00000 0.34194 1.00000
  In3 In 0.00000 0.66132 0.89503 1.00000
  In4 In 0.83868 0.50000 0.39503 1.00000
  In5 In 0.50000 0.50000 0.84194 1.00000
  In6 In 0.66132 0.00000 0.10497 1.00000
  In7 In 0.50000 0.50000 0.15806 1.00000
  In8 In 0.16132 0.50000 0.39503 1.00000
  In9 In 0.50000 0.16132 0.60497 1.00000
  In10 In 0.00000 0.33868 0.89503 1.00000
  In11 In 0.00000 0.00000 0.65806 1.00000
  In12 In 0.33868 0.00000 0.10497 1.00000
  Pd1 Pd 0.50000 0.00000 0.30415 1.00000
  Pd2 Pd 0.50000 0.00000 0.80415 1.00000
  Pd3 Pd 0.50000 0.28822 0.93913 1.00000
  Pd4 Pd 0.71178 0.50000 0.06087 1.00000
  Pd5 Pd 0.00000 0.78822 0.56087 1.00000
  Pd6 Pd 0.21178 0.00000 0.43913 1.00000
  Pd7 Pd 0.78822 0.00000 0.43913 1.00000
  Pd8 Pd 0.50000 0.71178 0.93913 1.00000
  Pd9 Pd 0.00000 0.50000 0.19585 1.00000
  Pd10 Pd 0.00000 0.21178 0.56087 1.00000
  Pd11 Pd 0.28822 0.50000 0.06087 1.00000
  Pd12 Pd 0.00000 0.50000 0.69585 1.00000

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