Pm2AsO5

Alexandria ALEX

Alex-ID: agm005995098 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

Pm2AsO5

Alex-ID

agm005995098

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

467.27

Å³

晶胞参数 a

6.8280

晶胞参数 b

7.1840

晶胞参数 c

9.8055

α 角

90.00

β 角

103.71

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Pm2AsO5

8.00 · 25.0%

4.00 · 12.5%

20.00 · 62.5%

能量与稳定性

凸包上方能量

0.1410

eV/atom

形成能

-2.9949

eV/atom

校正后总能量

-251.6027

原始总能量

-237.5569

电子结构

间接带隙

0.0000

直接带隙

0.0699

费米能级态密度

4.9800

总磁矩

3.8544

μB

其他信息

原型 ID

AB2C5_10_spg14

分解产物

Pm2O3 PmAsO4 PmAsO3

计算时间

2023-09-03 01:00:22

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: agm005995098).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005995098
data_agm005995098
_cell_length_a     6.82802
_cell_length_b     7.18402
_cell_length_c     9.80547
_cell_angle_alpha  90.00000
_cell_angle_beta   103.71306
_cell_angle_gamma  90.00000
_cell_volume       467.27365
_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 0.74246 0.87929 0.03262 1.00000
  Pm2 Pm 0.24246 0.62071 0.03262 1.00000
  Pm3 Pm 0.56227 0.87046 0.36837 1.00000
  Pm4 Pm 0.06227 0.62954 0.36837 1.00000
  Pm5 Pm 0.93773 0.37046 0.63163 1.00000
  Pm6 Pm 0.43773 0.12954 0.63163 1.00000
  Pm7 Pm 0.75754 0.37929 0.96738 1.00000
  Pm8 Pm 0.25754 0.12071 0.96738 1.00000
  As1 As 0.55954 0.40348 0.29689 1.00000
  As2 As 0.05954 0.09652 0.29689 1.00000
  As3 As 0.94045 0.90348 0.70311 1.00000
  As4 As 0.44045 0.59652 0.70311 1.00000
  O1 O 0.96830 0.14236 0.09573 1.00000
  O2 O 0.94331 0.60951 0.12095 1.00000
  O3 O 0.46830 0.35764 0.09573 1.00000
  O4 O 0.44331 0.89049 0.12095 1.00000
  O5 O 0.86124 0.92056 0.28589 1.00000
  O6 O 0.97504 0.28309 0.38251 1.00000
  O7 O 0.36124 0.57944 0.28589 1.00000
  O8 O 0.73929 0.56770 0.41981 1.00000
  O9 O 0.47504 0.21691 0.38251 1.00000
  O10 O 0.23929 0.93230 0.41981 1.00000
  O11 O 0.76071 0.06770 0.58019 1.00000
  O12 O 0.52496 0.78309 0.61749 1.00000
  O13 O 0.26071 0.43230 0.58019 1.00000
  O14 O 0.63876 0.42056 0.71411 1.00000
  O15 O 0.02496 0.71691 0.61749 1.00000
  O16 O 0.13876 0.07944 0.71411 1.00000
  O17 O 0.55669 0.10951 0.87905 1.00000
  O18 O 0.53170 0.64236 0.90427 1.00000
  O19 O 0.05669 0.39049 0.87905 1.00000
  O20 O 0.03170 0.85764 0.90427 1.00000

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