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Ca3TlO

Alexandria ALEX

Alex-ID: agm003129656 · 空间群: R-3 (#148)

基础信息

化学式
Ca3TlO
Alex-ID
agm003129656
元素数
3
位点数
10
空间群
R-3 (#148)
晶系
trigonal
体积
245.21
ų
晶胞参数 a
7.1957
Å
晶胞参数 b
7.1957
Å
晶胞参数 c
7.1957
Å
α 角
57.00
°
β 角
57.00
°
γ 角
57.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ca3TlO
Tl
2.00 · 20.0%
Ca
6.00 · 60.0%
O
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.2272
eV/atom
形成能
-1.3096
eV/atom
校正后总能量
-39.7570
eV
原始总能量
-38.3525
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
6.6547
总磁矩
0.7697
μB

其他信息

原型 ID

ABC3_1232_spg166

分解产物

Ca2Tl CaO

计算时间

2016-02-20 07:04:34

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: agm003129656).

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 agm003129656
data_agm003129656
_cell_length_a     7.19571
_cell_length_b     7.19571
_cell_length_c     7.19571
_cell_angle_alpha  56.99638
_cell_angle_beta   56.99638
_cell_angle_gamma  56.99638
_cell_volume       245.20879
_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
  Tl1 Tl 0.40809 0.40809 0.40809 1.00000
  Tl2 Tl 0.59191 0.59191 0.59191 1.00000
  Ca1 Ca 0.42173 0.96318 0.86947 1.00000
  Ca2 Ca 0.96318 0.86947 0.42173 1.00000
  Ca3 Ca 0.13053 0.57827 0.03682 1.00000
  Ca4 Ca 0.03682 0.13053 0.57827 1.00000
  Ca5 Ca 0.57827 0.03682 0.13053 1.00000
  Ca6 Ca 0.86947 0.42173 0.96318 1.00000
  O1 O 0.17135 0.17135 0.17135 1.00000
  O2 O 0.82865 0.82865 0.82865 1.00000
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