Nd6Ho3Mg

Alexandria ALEX

Alex-ID: agm005991650 · 空间群: Pnnm (#58)

Alexandria Database API

基础信息

化学式

Nd6Ho3Mg

Alex-ID

agm005991650

元素数

位点数

空间群

Pnnm (#58)

晶系

orthorhombic

体积

671.96

Å³

晶胞参数 a

5.3491

晶胞参数 b

10.5008

晶胞参数 c

11.9630

α 角

90.00

β 角

90.01

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Nd6Ho3Mg

12.00 · 60.0%

6.00 · 30.0%

2.00 · 10.0%

能量与稳定性

凸包上方能量

0.1497

eV/atom

形成能

0.1270

eV/atom

校正后总能量

-85.3890

原始总能量

-85.3890

电子结构

间接带隙

0.0000

直接带隙

0.0001

费米能级态密度

22.8740

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C6_295_spg58

分解产物

NdHo2 Nd NdMg

计算时间

2023-09-17 22:58:43

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: agm005991650).

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 agm005991650
data_agm005991650
_cell_length_a     5.34907
_cell_length_b     10.50082
_cell_length_c     11.96300
_cell_angle_alpha  90.00015
_cell_angle_beta   90.00631
_cell_angle_gamma  90.00000
_cell_volume       671.95765
_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 0.50000 0.82650 0.91909 1.00000
  Nd2 Nd 0.50001 0.78879 0.61276 1.00000
  Nd3 Nd 0.50002 0.56819 0.25025 1.00000
  Nd4 Nd 0.49998 0.43181 0.74975 1.00000
  Nd5 Nd 0.49999 0.21121 0.38724 1.00000
  Nd6 Nd 0.50000 0.17350 0.08091 1.00000
  Nd7 Nd 0.00000 0.67356 0.41911 1.00000
  Nd8 Nd 0.00001 0.71126 0.11278 1.00000
  Nd9 Nd 0.00002 0.93186 0.75025 1.00000
  Nd10 Nd 0.99998 0.06814 0.24975 1.00000
  Nd11 Nd 0.99999 0.28874 0.88722 1.00000
  Nd12 Nd 1.00000 0.32644 0.58089 1.00000
  Ho1 Ho 0.50002 0.11969 0.71453 1.00000
  Ho2 Ho 0.50000 0.50000 0.00000 1.00000
  Ho3 Ho 0.49998 0.88031 0.28547 1.00000
  Ho4 Ho 0.00001 0.38028 0.21454 1.00000
  Ho5 Ho 0.00000 0.00000 0.50000 1.00000
  Ho6 Ho 0.99999 0.61972 0.78546 1.00000
  Mg1 Mg 0.50000 0.50000 0.50000 1.00000
  Mg2 Mg 0.00000 0.00000 0.00000 1.00000

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