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Pm2Dy5Tm4

Alexandria ALEX

Alex-ID: agm005651222 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Pm2Dy5Tm4
Alex-ID
agm005651222
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
353.39
ų
晶胞参数 a
6.6037
Å
晶胞参数 b
6.6037
Å
晶胞参数 c
9.2239
Å
α 角
75.40
°
β 角
75.40
°
γ 角
67.19
°

组成

元素组成（原子分数）
组成信息
化学式
Pm2Dy5Tm4
Pm
2.00 · 18.2%
Dy
5.00 · 45.5%
Tm
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.1588
eV/atom
形成能
0.1522
eV/atom
校正后总能量
-48.7319
eV
原始总能量
-48.7319
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
17.9338
总磁矩
0.0000
μB

其他信息

原型 ID

A2B4C5_759_spg12

分解产物

Pm2Dy7 DyTm5 Pm3Dy5

计算时间

2023-06-22 08:58:18.124277

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: agm005651222).

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 agm005651222
data_agm005651222
_cell_length_a     6.60370
_cell_length_b     6.60369
_cell_length_c     9.22388
_cell_angle_alpha  75.40261
_cell_angle_beta   75.40261
_cell_angle_gamma  67.18530
_cell_volume       353.39498
_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 0.14673 0.14673 0.87657 1.00000
  Pm2 Pm 0.85327 0.85327 0.12343 1.00000
  Dy1 Dy 0.65151 0.21373 0.77758 1.00000
  Dy2 Dy 0.34849 0.78627 0.22242 1.00000
  Dy3 Dy 0.00000 0.00000 0.50000 1.00000
  Dy4 Dy 0.21373 0.65151 0.77758 1.00000
  Dy5 Dy 0.78627 0.34849 0.22242 1.00000
  Tm1 Tm 0.32277 0.32277 0.49770 1.00000
  Tm2 Tm 0.67723 0.67723 0.50230 1.00000
  Tm3 Tm 0.66980 0.66980 0.87583 1.00000
  Tm4 Tm 0.33020 0.33020 0.12417 1.00000
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