Ac2NdP3

Alexandria ALEX

Alex-ID: agm005657466 · 空间群: Fddd (#70)

Alexandria Database API

基础信息

化学式

Ac2NdP3

Alex-ID

agm005657466

元素数

位点数

空间群

Fddd (#70)

晶系

orthorhombic

体积

702.27

Å³

晶胞参数 a

7.5482

晶胞参数 b

7.5482

晶胞参数 c

13.7800

α 角

100.52

β 角

100.52

γ 角

109.46

组成

元素组成（原子分数）

组成信息

化学式

Ac2NdP3

8.00 · 33.3%

4.00 · 16.7%

12.00 · 50.0%

能量与稳定性

凸包上方能量

0.0215

eV/atom

形成能

-1.4690

eV/atom

校正后总能量

-152.1316

原始总能量

-152.1316

电子结构

间接带隙

0.0000

直接带隙

0.0022

费米能级态密度

4.3508

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3_36_spg70

分解产物

NdP AcP

计算时间

2023-08-24 08:21:42.073447

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: agm005657466).

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 agm005657466
data_agm005657466
_cell_length_a     7.54824
_cell_length_b     7.54824
_cell_length_c     13.77998
_cell_angle_alpha  100.52367
_cell_angle_beta   100.52368
_cell_angle_gamma  109.45965
_cell_volume       702.27220
_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
  Ac1 Ac 0.99962 0.49962 0.99924 1.00000
  Ac2 Ac 0.41693 0.41693 0.83386 1.00000
  Ac3 Ac 0.83307 0.33307 0.66614 1.00000
  Ac4 Ac 0.25038 0.25038 0.50076 1.00000
  Ac5 Ac 0.74962 0.74962 0.49924 1.00000
  Ac6 Ac 0.66693 0.16693 0.33386 1.00000
  Ac7 Ac 0.58307 0.58307 0.16614 1.00000
  Ac8 Ac 0.50038 0.00038 0.00076 1.00000
  Nd1 Nd 0.91652 0.91652 0.83304 1.00000
  Nd2 Nd 0.33348 0.83348 0.66696 1.00000
  Nd3 Nd 0.16652 0.66652 0.33304 1.00000
  Nd4 Nd 0.08348 0.08348 0.16696 1.00000
  P1 P 0.16486 0.67468 0.82940 1.00000
  P2 P 0.66454 0.15472 0.82940 1.00000
  P3 P 0.08514 0.07532 0.67060 1.00000
  P4 P 0.58546 0.59528 0.67060 1.00000
  P5 P 0.01031 0.51031 0.50000 1.00000
  P6 P 0.48969 0.98969 0.50000 1.00000
  P7 P 0.40472 0.41454 0.32940 1.00000
  P8 P 0.92468 0.91486 0.32940 1.00000
  P9 P 0.84528 0.33546 0.17060 1.00000
  P10 P 0.32532 0.83514 0.17060 1.00000
  P11 P 0.23969 0.23969 1.00000 1.00000
  P12 P 0.76031 0.76031 0.00000 1.00000

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