CaLa3B8(Pt2C)4

Alexandria ALEX

Alex-ID: agm011031247 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式

CaLa3B8(Pt2C)4

Alex-ID

agm011031247

元素数

位点数

空间群

P4/mmm (#123)

晶系

tetragonal

体积

325.49

Å³

晶胞参数 a

3.8907

晶胞参数 b

3.8907

晶胞参数 c

21.5024

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

CaLa3B8(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

0.0472

eV/atom

形成能

-0.5976

eV/atom

校正后总能量

-170.1449

原始总能量

-170.1449

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

9.5194

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C4D8E8_0_spg123

分解产物

LaBPt2 LaBPt3 LaB6 Ca3B2Pt7 C

计算时间

2024-06-28 20:09:52.281630

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: agm011031247).

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 agm011031247
data_agm011031247
_cell_length_a     3.89070
_cell_length_b     3.89070
_cell_length_c     21.50240
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       325.49356
_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
  Ca1 Ca 0.50000 0.50000 0.00000 1.00000
  La1 La 0.00000 0.00000 0.24917 1.00000
  La2 La 0.50000 0.50000 0.50000 1.00000
  La3 La 0.00000 0.00000 0.75083 1.00000
  B1 B 0.50000 0.50000 0.17892 1.00000
  B2 B 0.00000 0.00000 0.43084 1.00000
  B3 B 0.50000 0.50000 0.68257 1.00000
  B4 B 0.00000 0.00000 0.93173 1.00000
  B5 B 0.00000 0.00000 0.06827 1.00000
  B6 B 0.50000 0.50000 0.31743 1.00000
  B7 B 0.00000 0.00000 0.56916 1.00000
  B8 B 0.50000 0.50000 0.82108 1.00000
  Pt1 Pt 0.00000 0.50000 0.12328 1.00000
  Pt2 Pt 0.50000 0.00000 0.37416 1.00000
  Pt3 Pt 0.00000 0.50000 0.62584 1.00000
  Pt4 Pt 0.50000 0.00000 0.87672 1.00000
  Pt5 Pt 0.50000 0.00000 0.12328 1.00000
  Pt6 Pt 0.00000 0.50000 0.37416 1.00000
  Pt7 Pt 0.50000 0.00000 0.62584 1.00000
  Pt8 Pt 0.00000 0.50000 0.87672 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
  C2 C 0.50000 0.50000 0.24811 1.00000
  C3 C 0.00000 0.00000 0.50000 1.00000
  C4 C 0.50000 0.50000 0.75189 1.00000

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