La3Nd5Sc2

Alexandria ALEX

Alex-ID: agm005625307 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

La3Nd5Sc2

Alex-ID

agm005625307

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

666.80

Å³

晶胞参数 a

9.5748

晶胞参数 b

9.5837

晶胞参数 c

9.5296

α 角

106.72

β 角

106.60

γ 角

115.38

组成

元素组成（原子分数）

组成信息

化学式

La3Nd5Sc2

6.00 · 30.0%

10.00 · 50.0%

4.00 · 20.0%

能量与稳定性

凸包上方能量

0.0542

eV/atom

形成能

0.0489

eV/atom

校正后总能量

-101.6361

原始总能量

-101.6361

电子结构

间接带隙

0.0000

直接带隙

0.0063

费米能级态密度

32.7231

总磁矩

0.0000

μB

其他信息

原型 ID

A2B3C5_281_spg15

分解产物

La3Nd5 Sc

计算时间

2023-06-25 12:20:25.059275

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: agm005625307).

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 agm005625307
data_agm005625307
_cell_length_a     9.57477
_cell_length_b     9.58372
_cell_length_c     9.52964
_cell_angle_alpha  106.71673
_cell_angle_beta   106.59813
_cell_angle_gamma  115.38416
_cell_volume       666.79648
_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 0.22585 0.07334 0.04730 1.00000
  La2 La 0.77416 0.92664 0.95270 1.00000
  La3 La 0.58151 0.52943 0.34962 1.00000
  La4 La 0.41849 0.47057 0.65037 1.00000
  La5 La 0.17892 0.73122 0.15119 1.00000
  La6 La 0.82108 0.26878 0.84882 1.00000
  Nd1 Nd 0.26940 0.42506 0.94442 1.00000
  Nd2 Nd 0.73060 0.57496 0.05558 1.00000
  Nd3 Nd 0.02689 0.67804 0.45358 1.00000
  Nd4 Nd 0.52071 0.17600 0.44571 1.00000
  Nd5 Nd 0.97311 0.32195 0.54642 1.00000
  Nd6 Nd 0.47929 0.82400 0.55429 1.00000
  Nd7 Nd 0.88245 0.63097 0.75041 1.00000
  Nd8 Nd 0.11754 0.36902 0.24959 1.00000
  Nd9 Nd 0.36664 0.11583 0.74977 1.00000
  Nd10 Nd 0.63335 0.88417 0.25023 1.00000
  Sc1 Sc 0.92862 0.97707 0.64235 1.00000
  Sc2 Sc 0.07139 0.02294 0.35765 1.00000
  Sc3 Sc 0.33099 0.78166 0.85418 1.00000
  Sc4 Sc 0.66902 0.21834 0.14582 1.00000

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