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Nd3Er5Tm4

Alexandria ALEX

Alex-ID: agm005697656 · 空间群: P-1 (#2)

基础信息

化学式
Nd3Er5Tm4
Alex-ID
agm005697656
元素数
3
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
376.81
ų
晶胞参数 a
7.0817
Å
晶胞参数 b
11.1857
Å
晶胞参数 c
12.7646
Å
α 角
151.27
°
β 角
56.45
°
γ 角
129.16
°

组成

元素组成(原子分数)
组成信息
化学式
Nd3Er5Tm4
Nd
3.00 · 25.0%
Er
5.00 · 41.7%
Tm
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0309
eV/atom
形成能
0.0239
eV/atom
校正后总能量
-54.7301
eV
原始总能量
-54.7301
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0232
eV
费米能级态密度
15.7031
总磁矩
-0.0005
μB

其他信息

原型 ID

A3B4C5_119_spg2

分解产物

ErTm2 Er2Tm Nd

计算时间

2023-06-29 13:45:11.821444

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: agm005697656).

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 agm005697656
data_agm005697656
_cell_length_a     7.08168
_cell_length_b     11.18570
_cell_length_c     12.76461
_cell_angle_alpha  151.27261
_cell_angle_beta   56.44813
_cell_angle_gamma  129.16392
_cell_volume       376.80917
_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 0.58506 0.16798 0.33382 1.00000
  Nd2 Nd 0.00000 0.00000 0.50000 1.00000
  Nd3 Nd 0.41494 0.83202 0.66618 1.00000
  Er1 Er 0.33284 0.66846 0.83553 1.00000
  Er2 Er 0.50000 0.00000 0.50000 1.00000
  Er3 Er 0.74854 0.50159 0.00140 1.00000
  Er4 Er 0.25146 0.49841 0.99860 1.00000
  Er5 Er 0.66716 0.33154 0.16447 1.00000
  Tm1 Tm 0.91812 0.83550 0.66892 1.00000
  Tm2 Tm 0.83284 0.66643 0.83370 1.00000
  Tm3 Tm 0.16716 0.33357 0.16630 1.00000
  Tm4 Tm 0.08188 0.16450 0.33108 1.00000
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