Nd2Ho3Mn5

Alexandria ALEX

Alex-ID: agm012283643 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Nd2Ho3Mn5

Alex-ID

agm012283643

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

447.55

Å³

晶胞参数 a

6.5334

晶胞参数 b

6.8604

晶胞参数 c

10.3778

α 角

90.81

β 角

95.58

γ 角

104.64

组成

元素组成（原子分数）

组成信息

化学式

Nd2Ho3Mn5

4.00 · 20.0%

6.00 · 30.0%

10.00 · 50.0%

能量与稳定性

凸包上方能量

0.2092

eV/atom

形成能

0.2051

eV/atom

校正后总能量

-134.1549

原始总能量

-134.1549

电子结构

间接带隙

0.0000

直接带隙

0.0040

费米能级态密度

23.6097

总磁矩

8.6555

μB

其他信息

原型 ID

A2B3C5_815_spg2

分解产物

Ho2Mn17 Nd NdHo2

计算时间

2024-05-30 06:06:06.305269

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: agm012283643).

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 agm012283643
data_agm012283643
_cell_length_a     6.53337
_cell_length_b     6.86041
_cell_length_c     10.37778
_cell_angle_alpha  90.81097
_cell_angle_beta   95.58297
_cell_angle_gamma  104.63739
_cell_volume       447.55463
_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 0.85092 0.96423 0.34409 1.00000
  Nd2 Nd 0.14908 0.03577 0.65590 1.00000
  Nd3 Nd 0.29987 0.39054 0.88805 1.00000
  Nd4 Nd 0.70013 0.60946 0.11195 1.00000
  Ho1 Ho 0.26848 0.88290 0.06897 1.00000
  Ho2 Ho 0.73152 0.11710 0.93103 1.00000
  Ho3 Ho 0.69179 0.21797 0.58953 1.00000
  Ho4 Ho 0.30821 0.78203 0.41047 1.00000
  Ho5 Ho 0.15021 0.34824 0.18024 1.00000
  Ho6 Ho 0.84979 0.65176 0.81976 1.00000
  Mn1 Mn 0.33664 0.19591 0.39146 1.00000
  Mn2 Mn 0.66336 0.80409 0.60854 1.00000
  Mn3 Mn 0.89286 0.47313 0.34466 1.00000
  Mn4 Mn 0.44756 0.49924 0.61310 1.00000
  Mn5 Mn 0.10714 0.52687 0.65534 1.00000
  Mn6 Mn 0.55244 0.50076 0.38690 1.00000
  Mn7 Mn 0.87654 0.63430 0.53739 1.00000
  Mn8 Mn 0.12346 0.36570 0.46261 1.00000
  Mn9 Mn 0.42493 0.78537 0.77283 1.00000
  Mn10 Mn 0.57507 0.21463 0.22717 1.00000

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