Tm(PO3)3

Alexandria ALEX

Alex-ID: agm012898533 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式

Tm(PO3)3

Alex-ID

agm012898533

元素数

位点数

空间群

P2_1/m (#11)

晶系

monoclinic

体积

753.74

Å³

晶胞参数 a

7.0248

晶胞参数 b

9.7426

晶胞参数 c

11.0203

α 角

90.00

β 角

92.06

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Tm(PO3)3

4.00 · 7.7%

12.00 · 23.1%

36.00 · 69.2%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-3.0336

eV/atom

校正后总能量

-419.0465

原始总能量

-393.7641

电子结构

间接带隙

5.7479

直接带隙

5.7593

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C9_41_spg11

分解产物

Tm(PO3)3

计算时间

2024-12-06 02:14:09

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: agm012898533).

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 agm012898533
data_agm012898533
_cell_length_a     7.02482
_cell_length_b     9.74263
_cell_length_c     11.02026
_cell_angle_alpha  90.00000
_cell_angle_beta   92.06156
_cell_angle_gamma  90.00000
_cell_volume       753.74078
_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
  Tm1 Tm 0.68019 0.25000 0.46122 1.00000
  Tm2 Tm 0.80876 0.25000 0.97981 1.00000
  Tm3 Tm 0.19124 0.75000 0.02019 1.00000
  Tm4 Tm 0.31981 0.75000 0.53878 1.00000
  P1 P 0.19257 0.25000 0.37558 1.00000
  P2 P 0.17732 0.96517 0.28432 1.00000
  P3 P 0.17732 0.53483 0.28432 1.00000
  P4 P 0.68023 0.75000 0.10131 1.00000
  P5 P 0.76868 0.01182 0.23056 1.00000
  P6 P 0.76868 0.48818 0.23056 1.00000
  P7 P 0.31977 0.25000 0.89869 1.00000
  P8 P 0.23132 0.98818 0.76944 1.00000
  P9 P 0.23132 0.51182 0.76944 1.00000
  P10 P 0.82268 0.03483 0.71568 1.00000
  P11 P 0.82268 0.46517 0.71568 1.00000
  P12 P 0.80743 0.75000 0.62442 1.00000
  O1 O 0.99731 0.25000 0.42655 1.00000
  O2 O 0.36345 0.25000 0.46153 1.00000
  O3 O 0.27297 0.90564 0.39611 1.00000
  O4 O 0.27297 0.59436 0.39611 1.00000
  O5 O 0.95201 0.95006 0.30392 1.00000
  O6 O 0.95201 0.54994 0.30392 1.00000
  O7 O 0.22434 0.90847 0.16283 1.00000
  O8 O 0.22434 0.59153 0.16283 1.00000
  O9 O 0.21130 0.12737 0.27809 1.00000
  O10 O 0.21130 0.37263 0.27809 1.00000
  O11 O 0.65356 0.08806 0.32038 1.00000
  O12 O 0.65356 0.41194 0.32038 1.00000
  O13 O 0.65316 0.87576 0.19478 1.00000
  O14 O 0.65316 0.62424 0.19478 1.00000
  O15 O 0.82798 0.08726 0.11912 1.00000
  O16 O 0.82798 0.41274 0.11912 1.00000
  O17 O 0.51018 0.75000 0.01517 1.00000
  O18 O 0.87740 0.75000 0.05328 1.00000
  O19 O 0.48982 0.25000 0.98483 1.00000
  O20 O 0.12260 0.25000 0.94672 1.00000
  O21 O 0.34684 0.12424 0.80522 1.00000
  O22 O 0.34684 0.37576 0.80522 1.00000
  O23 O 0.17202 0.91274 0.88088 1.00000
  O24 O 0.17202 0.58726 0.88088 1.00000
  O25 O 0.34644 0.91194 0.67962 1.00000
  O26 O 0.34644 0.58806 0.67962 1.00000
  O27 O 0.04799 0.04994 0.69608 1.00000
  O28 O 0.04799 0.45006 0.69608 1.00000
  O29 O 0.77566 0.09153 0.83717 1.00000
  O30 O 0.77566 0.40847 0.83717 1.00000
  O31 O 0.72703 0.09436 0.60389 1.00000
  O32 O 0.72703 0.40564 0.60389 1.00000
  O33 O 0.78870 0.87263 0.72191 1.00000
  O34 O 0.78870 0.62737 0.72191 1.00000
  O35 O 0.63655 0.75000 0.53847 1.00000
  O36 O 0.00269 0.75000 0.57345 1.00000

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