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PmDyTm2

Alexandria ALEX

Alex-ID: agm003613402 · 空间群: P2/c (#13)

基础信息

化学式
PmDyTm2
Alex-ID
agm003613402
元素数
3
位点数
16
空间群
P2/c (#13)
晶系
monoclinic
体积
524.16
ų
晶胞参数 a
6.8968
Å
晶胞参数 b
6.9195
Å
晶胞参数 c
12.9862
Å
α 角
122.24
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
PmDyTm2
Pm
4.00 · 25.0%
Dy
4.00 · 25.0%
Tm
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.2190
eV/atom
形成能
0.2116
eV/atom
校正后总能量
-69.8045
eV
原始总能量
-69.8045
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0048
eV
费米能级态密度
27.7357
总磁矩
-0.0002
μB

其他信息

原型 ID

ABC2_7802_spg13

分解产物

DyTm5 Pm3Dy5 PmTm2

计算时间

2022-04-14 21:13:39.789165

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: agm003613402).

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 agm003613402
data_agm003613402
_cell_length_a     6.89680
_cell_length_b     6.91945
_cell_length_c     12.98622
_cell_angle_alpha  122.24388
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       524.15769
_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 0.37421 0.01266 0.38693 1.00000
  Pm2 Pm 0.62579 0.98734 0.61307 1.00000
  Pm3 Pm 0.37421 0.48734 0.11307 1.00000
  Pm4 Pm 0.62579 0.51266 0.88693 1.00000
  Dy1 Dy 0.12386 0.48904 0.61344 1.00000
  Dy2 Dy 0.87614 0.51096 0.38656 1.00000
  Dy3 Dy 0.12386 0.01096 0.88656 1.00000
  Dy4 Dy 0.87614 0.98904 0.11344 1.00000
  Tm1 Tm 0.62532 0.01215 0.88827 1.00000
  Tm2 Tm 0.37468 0.98785 0.11173 1.00000
  Tm3 Tm 0.62532 0.48785 0.61173 1.00000
  Tm4 Tm 0.37468 0.51215 0.38827 1.00000
  Tm5 Tm 0.87571 0.48704 0.11205 1.00000
  Tm6 Tm 0.12429 0.51296 0.88795 1.00000
  Tm7 Tm 0.87571 0.01296 0.38795 1.00000
  Tm8 Tm 0.12429 0.98704 0.61205 1.00000
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