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PmDy2TaO8

Alexandria ALEX

Alex-ID: agm004903545 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式
PmDy2TaO8
Alex-ID
agm004903545
元素数
4
位点数
12
空间群
Cmmm (#65)
晶系
orthorhombic
体积
180.88
ų
晶胞参数 a
5.0831
Å
晶胞参数 b
5.0871
Å
晶胞参数 c
6.9953
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.42
°

组成

元素组成（原子分数）
组成信息
化学式
PmDy2TaO8
Pm
1.00 · 8.3%
Dy
2.00 · 16.7%
Ta
1.00 · 8.3%
O
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.2260
eV/atom
形成能
-3.3507
eV/atom
校正后总能量
-105.6845
eV
原始总能量
-100.0662
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0022
eV
费米能级态密度
8.1950
总磁矩
2.0498
μB

其他信息

原型 ID

ABC2D8_356_spg65

分解产物

DyO2 PmTaO4

计算时间

2023-01-05 22:13:35.683778

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: agm004903545).

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 agm004903545
data_agm004903545
_cell_length_a     5.08310
_cell_length_b     5.08705
_cell_length_c     6.99525
_cell_angle_alpha  90.00138
_cell_angle_beta   89.99872
_cell_angle_gamma  90.42447
_cell_volume       180.87809
_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
  Pm1 Pm 0.00000 0.00000 0.50000 1.00000
  Dy1 Dy 0.50000 0.50000 0.75571 1.00000
  Dy2 Dy 0.50000 0.50000 0.24429 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  O1 O 0.18545 0.81296 0.21279 1.00000
  O2 O 0.71860 0.72036 1.00000 1.00000
  O3 O 0.81455 0.18703 0.21278 1.00000
  O4 O 0.81455 0.18704 0.78721 1.00000
  O5 O 0.28140 0.27964 0.00000 1.00000
  O6 O 0.18545 0.81297 0.78722 1.00000
  O7 O 0.68315 0.68525 0.50000 1.00000
  O8 O 0.31685 0.31475 0.50000 1.00000
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