La10Pd2I15

Alexandria ALEX

Alex-ID: agm007862479 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

La10Pd2I15

Alex-ID

agm007862479

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

1,113.16

Å³

晶胞参数 a

10.1734

晶胞参数 b

10.7382

晶胞参数 c

12.1482

α 角

91.89

β 角

114.57

γ 角

109.66

组成

元素组成（原子分数）

组成信息

化学式

La10Pd2I15

10.00 · 37.0%

2.00 · 7.4%

15.00 · 55.6%

能量与稳定性

凸包上方能量

0.0188

eV/atom

形成能

-1.2875

eV/atom

校正后总能量

-117.6745

原始总能量

-117.6745

电子结构

间接带隙

0.0000

直接带隙

0.0042

费米能级态密度

15.2531

总磁矩

1.6582

μB

其他信息

原型 ID

A2B10C15_0_spg2

分解产物

La3PdI3 LaI2 LaPd

计算时间

2024-11-08 19:03:10.152296

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: agm007862479).

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 agm007862479
data_agm007862479
_cell_length_a     10.17339
_cell_length_b     10.73819
_cell_length_c     12.14822
_cell_angle_alpha  91.89059
_cell_angle_beta   114.57024
_cell_angle_gamma  109.66364
_cell_volume       1113.15993
_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 0.22555 0.57836 0.05090 1.00000
  La2 La 0.77445 0.42164 0.94910 1.00000
  La3 La 0.30245 0.91945 0.27759 1.00000
  La4 La 0.69755 0.08055 0.72241 1.00000
  La5 La 0.09051 0.52777 0.33505 1.00000
  La6 La 0.90949 0.47223 0.66495 1.00000
  La7 La 0.82779 0.76113 0.17636 1.00000
  La8 La 0.17221 0.23887 0.82364 1.00000
  La9 La 0.97417 0.83008 0.90397 1.00000
  La10 La 0.02583 0.16992 0.09603 1.00000
  Pd1 Pd 0.03350 0.67547 0.12204 1.00000
  Pd2 Pd 0.96650 0.32453 0.87796 1.00000
  I1 I 0.33945 0.43405 0.29432 1.00000
  I2 I 0.66055 0.56595 0.70568 1.00000
  I3 I 0.21131 0.74646 0.82330 1.00000
  I4 I 0.78869 0.25354 0.17670 1.00000
  I5 I 0.14032 0.38472 0.58634 1.00000
  I6 I 0.85968 0.61528 0.41366 1.00000
  I7 I 0.38417 0.79945 0.52880 1.00000
  I8 I 0.61583 0.20055 0.47120 1.00000
  I9 I 0.30168 0.09953 0.06336 1.00000
  I10 I 0.69832 0.90047 0.93664 1.00000
  I11 I 0.56406 0.84357 0.23153 1.00000
  I12 I 0.43594 0.15643 0.76847 1.00000
  I13 I 0.09625 0.04528 0.35656 1.00000
  I14 I 0.90375 0.95472 0.64344 1.00000
  I15 I 0.50000 0.50000 0.00000 1.00000

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