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TbNd2YAs4

Alexandria ALEX

Alex-ID: agm045249663 · 空间群: Imma (#74)

Alexandria Database API

基础信息

化学式
TbNd2YAs4
Alex-ID
agm045249663
元素数
4
位点数
16
空间群
Imma (#74)
晶系
orthorhombic
体积
419.83
ų
晶胞参数 a
8.4048
Å
晶胞参数 b
8.4048
Å
晶胞参数 c
8.4048
Å
α 角
119.99
°
β 角
120.01
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
TbNd2YAs4
Tb
2.00 · 12.5%
Nd
4.00 · 25.0%
Y
2.00 · 12.5%
As
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0066
eV/atom
形成能
-1.5252
eV/atom
校正后总能量
-102.8796
eV
原始总能量
-102.8796
eV

电子结构

间接带隙
0.0009
eV
直接带隙
0.0009
eV
费米能级态密度
2.1791
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_74_spg74

分解产物

TbY3As4 Tb3YAs4 NdAs

计算时间

2025-02-04 07:22:34

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: agm045249663).

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 agm045249663
data_agm045249663
_cell_length_a     8.40476
_cell_length_b     8.40476
_cell_length_c     8.40476
_cell_angle_alpha  119.98726
_cell_angle_beta   120.00814
_cell_angle_gamma  90.00399
_cell_volume       419.83306
_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
  Tb1 Tb 0.50000 0.00000 0.50000 1.00000
  Tb2 Tb 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.50000 0.00000 0.00000 1.00000
  Nd2 Nd 0.50000 0.50000 0.50000 1.00000
  Nd3 Nd 0.00000 0.50000 0.50000 1.00000
  Nd4 Nd 0.50000 0.50000 0.00000 1.00000
  Y1 Y 0.00000 0.50000 0.00000 1.00000
  Y2 Y 0.00000 0.00000 0.50000 1.00000
  As1 As 0.75848 0.75271 0.00578 1.00000
  As2 As 0.24693 0.75271 0.49422 1.00000
  As3 As 0.75307 0.24729 0.50578 1.00000
  As4 As 0.24152 0.24729 0.99422 1.00000
  As5 As 0.24711 0.75256 0.00545 1.00000
  As6 As 0.24711 0.24167 0.49455 1.00000
  As7 As 0.75289 0.75833 0.50545 1.00000
  As8 As 0.75289 0.24744 0.99455 1.00000
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