CeNd3B8(Pt2C)4

Alexandria ALEX

Alex-ID: agm011035490 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式

CeNd3B8(Pt2C)4

Alex-ID

agm011035490

元素数

位点数

空间群

P4/mmm (#123)

晶系

tetragonal

体积

321.14

Å³

晶胞参数 a

3.8534

晶胞参数 b

3.8534

晶胞参数 c

21.6267

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

CeNd3B8(Pt2C)4

1.00 · 4.2%

3.00 · 12.5%

8.00 · 33.3%

4.00 · 16.7%

能量与稳定性

凸包上方能量

0.0463

eV/atom

形成能

-0.6059

eV/atom

校正后总能量

-173.8119

原始总能量

-173.8119

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

14.5581

总磁矩

0.5004

μB

其他信息

原型 ID

AB3C4D8E8_0_spg123

分解产物

NdBPt2 Ce2B10Pt NdBPt3 C

计算时间

2024-05-03 13:48:03.758509

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: agm011035490).

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 agm011035490
data_agm011035490
_cell_length_a     3.85345
_cell_length_b     3.85345
_cell_length_c     21.62670
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       321.13641
_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
  Ce1 Ce 0.50000 0.50000 0.00000 1.00000
  Nd1 Nd 0.00000 0.00000 0.24892 1.00000
  Nd2 Nd 0.50000 0.50000 0.50000 1.00000
  Nd3 Nd 0.00000 0.00000 0.75108 1.00000
  B1 B 0.50000 0.50000 0.18153 1.00000
  B2 B 0.00000 0.00000 0.43138 1.00000
  B3 B 0.50000 0.50000 0.68132 1.00000
  B4 B 0.00000 0.00000 0.93123 1.00000
  B5 B 0.00000 0.00000 0.06877 1.00000
  B6 B 0.50000 0.50000 0.31868 1.00000
  B7 B 0.00000 0.00000 0.56862 1.00000
  B8 B 0.50000 0.50000 0.81847 1.00000
  Pt1 Pt 0.00000 0.50000 0.12471 1.00000
  Pt2 Pt 0.50000 0.00000 0.37503 1.00000
  Pt3 Pt 0.00000 0.50000 0.62497 1.00000
  Pt4 Pt 0.50000 0.00000 0.87529 1.00000
  Pt5 Pt 0.50000 0.00000 0.12471 1.00000
  Pt6 Pt 0.00000 0.50000 0.37503 1.00000
  Pt7 Pt 0.50000 0.00000 0.62497 1.00000
  Pt8 Pt 0.00000 0.50000 0.87529 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
  C2 C 0.50000 0.50000 0.25015 1.00000
  C3 C 0.00000 0.00000 0.50000 1.00000
  C4 C 0.50000 0.50000 0.74985 1.00000

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