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Pm4Ho4Tm3

Alexandria ALEX

Alex-ID: agm005704822 · 空间群: Immm (#71)

基础信息

化学式
Pm4Ho4Tm3
Alex-ID
agm005704822
元素数
3
位点数
11
空间群
Immm (#71)
晶系
orthorhombic
体积
353.94
ų
晶胞参数 a
3.4953
Å
晶胞参数 b
5.4384
Å
晶胞参数 c
18.8820
Å
α 角
98.29
°
β 角
85.28
°
γ 角
89.95
°

组成

元素组成(原子分数)
组成信息
化学式
Pm4Ho4Tm3
Pm
4.00 · 36.4%
Ho
4.00 · 36.4%
Tm
3.00 · 27.3%

能量与稳定性

凸包上方能量
0.0416
eV/atom
形成能
0.0353
eV/atom
校正后总能量
-50.3422
eV
原始总能量
-50.3422
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
17.1884
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C4_141_spg12

分解产物

Pm3Ho5 Pm PmTm2

计算时间

2023-07-02 01:47:12.331608

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: agm005704822).

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 agm005704822
data_agm005704822
_cell_length_a     3.49532
_cell_length_b     5.43835
_cell_length_c     18.88204
_cell_angle_alpha  98.28588
_cell_angle_beta   85.27838
_cell_angle_gamma  89.94523
_cell_volume       353.94276
_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 0.89945 0.09658 0.19331 1.00000
  Pm2 Pm 0.21804 0.27850 0.55743 1.00000
  Pm3 Pm 0.78172 0.72162 0.44263 1.00000
  Pm4 Pm 0.10056 0.90341 0.80662 1.00000
  Ho1 Ho 0.45256 0.54522 0.09088 1.00000
  Ho2 Ho 0.54744 0.45467 0.90916 1.00000
  Ho3 Ho 0.68117 0.81722 0.63463 1.00000
  Ho4 Ho 0.31899 0.18288 0.36536 1.00000
  Tm1 Tm 0.36123 0.63598 0.27190 1.00000
  Tm2 Tm 0.63843 0.36410 0.72809 1.00000
  Tm3 Tm 0.00028 0.99996 0.00001 1.00000
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