Nd2NpIr3

Alexandria ALEX

Alex-ID: agm017756719 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

Nd2NpIr3

Alex-ID

agm017756719

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

534.28

Å³

晶胞参数 a

5.7340

晶胞参数 b

7.6231

晶胞参数 c

12.9719

α 角

90.00

β 角

90.00

γ 角

70.44

组成

元素组成（原子分数）

组成信息

化学式

Nd2NpIr3

8.00 · 33.3%

4.00 · 16.7%

12.00 · 50.0%

能量与稳定性

凸包上方能量

0.0431

eV/atom

形成能

-0.5178

eV/atom

校正后总能量

-208.7014

原始总能量

-208.7014

电子结构

间接带隙

0.0000

直接带隙

0.0012

费米能级态密度

39.7423

总磁矩

11.8526

μB

其他信息

原型 ID

AB2C3_4717_spg14

分解产物

Nd5Ir3 Np NdIr2

计算时间

2025-04-14 22:43:41

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: agm017756719).

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 agm017756719
data_agm017756719
_cell_length_a     5.73396
_cell_length_b     7.62312
_cell_length_c     12.97188
_cell_angle_alpha  90.00203
_cell_angle_beta   90.00089
_cell_angle_gamma  70.43864
_cell_volume       534.28284
_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
  Nd1 Nd 0.78878 0.92755 0.73313 1.00000
  Nd2 Nd 0.78874 0.42753 0.76684 1.00000
  Nd3 Nd 0.77715 0.92050 0.42301 1.00000
  Nd4 Nd 0.77710 0.42056 0.07704 1.00000
  Nd5 Nd 0.22290 0.57944 0.92296 1.00000
  Nd6 Nd 0.22285 0.07950 0.57699 1.00000
  Nd7 Nd 0.21126 0.57247 0.23316 1.00000
  Nd8 Nd 0.21122 0.07245 0.26687 1.00000
  Np1 Np 0.76946 0.93824 0.09392 1.00000
  Np2 Np 0.76939 0.43825 0.40604 1.00000
  Np3 Np 0.23061 0.56175 0.59396 1.00000
  Np4 Np 0.23054 0.06176 0.90608 1.00000
  Ir1 Ir 0.71277 0.65600 0.58104 1.00000
  Ir2 Ir 0.71261 0.15609 0.91895 1.00000
  Ir3 Ir 0.67005 0.75072 0.92517 1.00000
  Ir4 Ir 0.66994 0.25079 0.57480 1.00000
  Ir5 Ir 0.66296 0.71013 0.24451 1.00000
  Ir6 Ir 0.66291 0.21003 0.25553 1.00000
  Ir7 Ir 0.33709 0.78997 0.74447 1.00000
  Ir8 Ir 0.33704 0.28987 0.75549 1.00000
  Ir9 Ir 0.33006 0.74921 0.42520 1.00000
  Ir10 Ir 0.32995 0.24928 0.07483 1.00000
  Ir11 Ir 0.28739 0.84391 0.08105 1.00000
  Ir12 Ir 0.28723 0.34400 0.41896 1.00000

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