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CeDyEr2Tm5

Alexandria ALEX

Alex-ID: agm005167100 · 空间群: Cmc2_1 (#36)

基础信息

化学式
CeDyEr2Tm5
Alex-ID
agm005167100
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
562.49
ų
晶胞参数 a
5.6138
Å
晶胞参数 b
10.9582
Å
晶胞参数 c
9.4593
Å
α 角
90.00
°
β 角
90.00
°
γ 角
104.84
°

组成

元素组成(原子分数)
组成信息
化学式
CeDyEr2Tm5
Ce
2.00 · 11.1%
Dy
2.00 · 11.1%
Er
4.00 · 22.2%
Tm
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.1842
eV/atom
形成能
0.1758
eV/atom
校正后总能量
-80.8775
eV
原始总能量
-80.8775
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0007
eV
费米能级态密度
30.4020
总磁矩
1.2136
μB

其他信息

原型 ID

ABC2D5_252_spg36

分解产物

ErTm5 Dy7Er2 Ce ErTm2

计算时间

2023-01-24 00:28:08.533157

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: agm005167100).

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 agm005167100
data_agm005167100
_cell_length_a     5.61378
_cell_length_b     10.95824
_cell_length_c     9.45926
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.84139
_cell_volume       562.49336
_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
  Ce1 Ce 0.80742 0.61484 0.52086 1.00000
  Ce2 Ce 0.19258 0.38516 0.02086 1.00000
  Dy1 Dy 0.59668 0.19336 0.92621 1.00000
  Dy2 Dy 0.40332 0.80664 0.42621 1.00000
  Er1 Er 0.88698 0.77396 0.82155 1.00000
  Er2 Er 0.13435 0.26871 0.70619 1.00000
  Er3 Er 0.11302 0.22604 0.32155 1.00000
  Er4 Er 0.86565 0.73129 0.20619 1.00000
  Tm1 Tm 0.39408 0.78815 0.04217 1.00000
  Tm2 Tm 0.73367 0.46734 0.83348 1.00000
  Tm3 Tm 0.47127 0.94255 0.74524 1.00000
  Tm4 Tm 0.30678 0.61355 0.71454 1.00000
  Tm5 Tm 0.98597 0.97193 0.51372 1.00000
  Tm6 Tm 0.60592 0.21185 0.54217 1.00000
  Tm7 Tm 0.26633 0.53266 0.33348 1.00000
  Tm8 Tm 0.52873 0.05745 0.24524 1.00000
  Tm9 Tm 0.69322 0.38645 0.21454 1.00000
  Tm10 Tm 0.01403 0.02807 0.01372 1.00000
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