EuTl(PO4)2

Alexandria ALEX

Alex-ID: agm077993155 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式

EuTl(PO4)2

Alex-ID

agm077993155

元素数

位点数

空间群

P2_1/m (#11)

晶系

monoclinic

体积

315.49

Å³

晶胞参数 a

4.7693

晶胞参数 b

7.0515

晶胞参数 c

9.4119

α 角

90.00

β 角

94.64

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

EuTl(PO4)2

2.00 · 8.3%

4.00 · 16.7%

16.00 · 66.7%

能量与稳定性

凸包上方能量

0.0313

eV/atom

形成能

-2.5588

eV/atom

校正后总能量

-187.6626

原始总能量

-176.4260

电子结构

间接带隙

0.0000

直接带隙

0.0024

费米能级态密度

30.8865

总磁矩

11.9216

μB

其他信息

原型 ID

ABC2D8_2312_spg11

分解产物

TlPO4 EuPO4

计算时间

2025-01-10 00:26:05

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: agm077993155).

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

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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 agm077993155
data_agm077993155
_cell_length_a     4.76928
_cell_length_b     7.05152
_cell_length_c     9.41188
_cell_angle_alpha  90.00000
_cell_angle_beta   94.64263
_cell_angle_gamma  90.00000
_cell_volume       315.48906
_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
  Eu1 Eu 0.13510 0.25000 0.07285 1.00000
  Eu2 Eu 0.86490 0.75000 0.92715 1.00000
  Tl1 Tl 0.14939 0.25000 0.57313 1.00000
  Tl2 Tl 0.85061 0.75000 0.42687 1.00000
  P1 P 0.33693 0.75000 0.17829 1.00000
  P2 P 0.66307 0.25000 0.82171 1.00000
  P3 P 0.35383 0.75000 0.66730 1.00000
  P4 P 0.64617 0.25000 0.33270 1.00000
  O1 O 0.19722 0.57612 0.59668 1.00000
  O2 O 0.80278 0.42388 0.40332 1.00000
  O3 O 0.80278 0.07612 0.40332 1.00000
  O4 O 0.19722 0.92388 0.59668 1.00000
  O5 O 0.19778 0.92283 0.09875 1.00000
  O6 O 0.80222 0.07717 0.90125 1.00000
  O7 O 0.80222 0.42283 0.90125 1.00000
  O8 O 0.19778 0.57717 0.09875 1.00000
  O9 O 0.71869 0.25000 0.66207 1.00000
  O10 O 0.28131 0.75000 0.33793 1.00000
  O11 O 0.65976 0.25000 0.16879 1.00000
  O12 O 0.34024 0.75000 0.83121 1.00000
  O13 O 0.32582 0.25000 0.35549 1.00000
  O14 O 0.67418 0.75000 0.64451 1.00000
  O15 O 0.33974 0.25000 0.82893 1.00000
  O16 O 0.66026 0.75000 0.17107 1.00000

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