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Pm4PtO

Alexandria ALEX

Alex-ID: agm003733593 · 空间群: Cmc2_1 (#36)

基础信息

化学式
Pm4PtO
Alex-ID
agm003733593
元素数
3
位点数
12
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
294.94
ų
晶胞参数 a
4.9290
Å
晶胞参数 b
6.6530
Å
晶胞参数 c
9.3258
Å
α 角
90.00
°
β 角
105.32
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Pm4PtO
Pm
8.00 · 66.7%
Pt
2.00 · 16.7%
O
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.1836
eV/atom
形成能
-1.3018
eV/atom
校正后总能量
-75.7193
eV
原始总能量
-74.3147
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0124
eV
费米能级态密度
6.7567
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4_9_spg63

分解产物

Pm3Pt Pm2O3 Pm

计算时间

2022-04-18 20:20:40.696340

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: agm003733593).

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 agm003733593
data_agm003733593
_cell_length_a     4.92898
_cell_length_b     6.65301
_cell_length_c     9.32578
_cell_angle_alpha  90.00000
_cell_angle_beta   105.32336
_cell_angle_gamma  90.00000
_cell_volume       294.94398
_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 0.90776 0.26140 0.81552 1.00000
  Pm2 Pm 0.09224 0.76140 0.18448 1.00000
  Pm3 Pm 0.47573 0.95343 0.95147 1.00000
  Pm4 Pm 0.52427 0.45343 0.04853 1.00000
  Pm5 Pm 0.71788 0.58133 0.43577 1.00000
  Pm6 Pm 0.28212 0.08133 0.56423 1.00000
  Pm7 Pm 0.65944 0.09209 0.31888 1.00000
  Pm8 Pm 0.34056 0.59209 0.68112 1.00000
  Pt1 Pt 0.90046 0.77990 0.80092 1.00000
  Pt2 Pt 0.09954 0.27990 0.19908 1.00000
  O1 O 0.59360 0.76525 0.18720 1.00000
  O2 O 0.40640 0.26525 0.81280 1.00000
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