CaTmAl3S6O

Alexandria ALEX

Alex-ID: agm010953151 · 空间群: P2_1 (#4)

Alexandria Database API

基础信息

化学式

CaTmAl3S6O

Alex-ID

agm010953151

元素数

位点数

空间群

P2_1 (#4)

晶系

monoclinic

体积

502.72

Å³

晶胞参数 a

5.9782

晶胞参数 b

9.1401

晶胞参数 c

9.2015

α 角

90.00

β 角

90.92

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

CaTmAl3S6O

2.00 · 8.3%

6.00 · 25.0%

12.00 · 50.0%

2.00 · 8.3%

能量与稳定性

凸包上方能量

0.0275

eV/atom

形成能

-2.1130

eV/atom

校正后总能量

-145.5788

原始总能量

-136.2127

电子结构

间接带隙

3.4207

直接带隙

3.5027

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABCD3E6_13_spg4

分解产物

Ca(AlS2)2 Al2S3 Al2O3 Tm2S3

计算时间

2024-12-11 20:03:23

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: agm010953151).

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 agm010953151
data_agm010953151
_cell_length_a     5.97817
_cell_length_b     9.14013
_cell_length_c     9.20149
_cell_angle_alpha  90.00000
_cell_angle_beta   90.91936
_cell_angle_gamma  90.00000
_cell_volume       502.71633
_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
  Ca1 Ca 0.98889 0.67043 0.40981 1.00000
  Ca2 Ca 0.01111 0.17043 0.59019 1.00000
  Tm1 Tm 0.01996 0.35339 0.09687 1.00000
  Tm2 Tm 0.98004 0.85339 0.90313 1.00000
  Al1 Al 0.49973 0.49771 0.74618 1.00000
  Al2 Al 0.50027 0.99771 0.25382 1.00000
  Al3 Al 0.56549 0.87175 0.64475 1.00000
  Al4 Al 0.43451 0.37175 0.35525 1.00000
  Al5 Al 0.57356 0.11807 0.89304 1.00000
  Al6 Al 0.42644 0.61807 0.10696 1.00000
  S1 S 0.19731 0.87389 0.63578 1.00000
  S2 S 0.80269 0.37389 0.36422 1.00000
  S3 S 0.20384 0.13730 0.90109 1.00000
  S4 S 0.79616 0.63730 0.09891 1.00000
  S5 S 0.25475 0.82536 0.17752 1.00000
  S6 S 0.74525 0.32536 0.82248 1.00000
  S7 S 0.24231 0.16436 0.30996 1.00000
  S8 S 0.75769 0.66436 0.69004 1.00000
  S9 S 0.73311 0.94372 0.43876 1.00000
  S10 S 0.26689 0.44372 0.56124 1.00000
  S11 S 0.76817 0.06882 0.09883 1.00000
  S12 S 0.23183 0.56882 0.90117 1.00000
  O1 O 0.30417 0.47511 0.21185 1.00000
  O2 O 0.69583 0.97511 0.78815 1.00000

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