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Nd2HoMgTe5

Alexandria ALEX

Alex-ID: agm005160643 · 空间群: Cmc2_1 (#36)

基础信息

化学式
Nd2HoMgTe5
Alex-ID
agm005160643
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
561.02
ų
晶胞参数 a
4.3438
Å
晶胞参数 b
9.7679
Å
晶胞参数 c
13.5618
Å
α 角
90.00
°
β 角
90.00
°
γ 角
102.85
°

组成

元素组成(原子分数)
组成信息
化学式
Nd2HoMgTe5
Nd
4.00 · 22.2%
Ho
2.00 · 11.1%
Mg
2.00 · 11.1%
Te
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.0832
eV/atom
形成能
-1.2372
eV/atom
校正后总能量
-85.1221
eV
原始总能量
-85.1221
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
4.1694
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D5_211_spg36

分解产物

Nd5Te6 Ho2Te3 Nd2Te3 MgTe

计算时间

2023-01-16 07:18:12.618242

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: agm005160643).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005160643
data_agm005160643
_cell_length_a     4.34376
_cell_length_b     9.76792
_cell_length_c     13.56181
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.84699
_cell_volume       561.01678
_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 0.86637 0.73275 0.80314 1.00000
  Nd2 Nd 0.11207 0.22415 0.68192 1.00000
  Nd3 Nd 0.13363 0.26725 0.30314 1.00000
  Nd4 Nd 0.88793 0.77585 0.18192 1.00000
  Ho1 Ho 0.79546 0.59091 0.51217 1.00000
  Ho2 Ho 0.20454 0.40909 0.01217 1.00000
  Mg1 Mg 0.55488 0.10975 0.95600 1.00000
  Mg2 Mg 0.44512 0.89025 0.45600 1.00000
  Te1 Te 0.36346 0.72692 0.99878 1.00000
  Te2 Te 0.68902 0.37804 0.84939 1.00000
  Te3 Te 0.49593 0.99186 0.77686 1.00000
  Te4 Te 0.28257 0.56515 0.67010 1.00000
  Te5 Te 0.94968 0.89936 0.57561 1.00000
  Te6 Te 0.63654 0.27308 0.49878 1.00000
  Te7 Te 0.31098 0.62196 0.34939 1.00000
  Te8 Te 0.50407 0.00814 0.27686 1.00000
  Te9 Te 0.71743 0.43485 0.17010 1.00000
  Te10 Te 0.05032 0.10064 0.07561 1.00000
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