Nd2AsO5

Alexandria ALEX

Alex-ID: agm005995012 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

Nd2AsO5

Alex-ID

agm005995012

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

495.32

Å³

晶胞参数 a

7.0822

晶胞参数 b

7.4623

晶胞参数 c

9.3763

α 角

90.00

β 角

91.67

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Nd2AsO5

8.00 · 25.0%

4.00 · 12.5%

20.00 · 62.5%

能量与稳定性

凸包上方能量

0.1243

eV/atom

形成能

-2.9805

eV/atom

校正后总能量

-251.3166

原始总能量

-237.2708

电子结构

间接带隙

0.0000

直接带隙

0.0064

费米能级态密度

6.4872

总磁矩

3.5945

μB

其他信息

原型 ID

AB2C5_42_spg14

分解产物

Nd2O3 Nd2As4O9 NdAsO4

计算时间

2023-09-03 01:58:47

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: agm005995012).

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 agm005995012
data_agm005995012
_cell_length_a     7.08220
_cell_length_b     7.46231
_cell_length_c     9.37626
_cell_angle_alpha  90.00001
_cell_angle_beta   91.66506
_cell_angle_gamma  89.99998
_cell_volume       495.32204
_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 0.72803 0.87961 0.02402 1.00000
  Nd2 Nd 0.22803 0.62039 0.02402 1.00000
  Nd3 Nd 0.42762 0.85611 0.34801 1.00000
  Nd4 Nd 0.92762 0.64389 0.34801 1.00000
  Nd5 Nd 0.07238 0.35611 0.65199 1.00000
  Nd6 Nd 0.57238 0.14389 0.65199 1.00000
  Nd7 Nd 0.77197 0.37961 0.97598 1.00000
  Nd8 Nd 0.27197 0.12039 0.97598 1.00000
  As1 As 0.41983 0.39408 0.31323 1.00000
  As2 As 0.91983 0.10592 0.31323 1.00000
  As3 As 0.08017 0.89408 0.68677 1.00000
  As4 As 0.58017 0.60592 0.68677 1.00000
  O1 O 0.93813 0.14019 0.12152 1.00000
  O2 O 0.90805 0.62404 0.09696 1.00000
  O3 O 0.43813 0.35981 0.12152 1.00000
  O4 O 0.40805 0.87596 0.09696 1.00000
  O5 O 0.74198 0.89653 0.27726 1.00000
  O6 O 0.00040 0.32062 0.39450 1.00000
  O7 O 0.24198 0.60347 0.27726 1.00000
  O8 O 0.60441 0.54848 0.35167 1.00000
  O9 O 0.50040 0.17938 0.39450 1.00000
  O10 O 0.10441 0.95152 0.35167 1.00000
  O11 O 0.89559 0.04848 0.64833 1.00000
  O12 O 0.49960 0.82062 0.60550 1.00000
  O13 O 0.39559 0.45152 0.64833 1.00000
  O14 O 0.75802 0.39653 0.72274 1.00000
  O15 O 0.99960 0.67938 0.60550 1.00000
  O16 O 0.25802 0.10347 0.72274 1.00000
  O17 O 0.59195 0.12404 0.90304 1.00000
  O18 O 0.56187 0.64019 0.87848 1.00000
  O19 O 0.09195 0.37596 0.90304 1.00000
  O20 O 0.06187 0.85981 0.87848 1.00000

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