CeMnTlS3

Alexandria ALEX

Alex-ID: agm005035381 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式

CeMnTlS3

Alex-ID

agm005035381

元素数

位点数

空间群

P2_1/m (#11)

晶系

monoclinic

体积

328.22

Å³

晶胞参数 a

4.1422

晶胞参数 b

8.8557

晶胞参数 c

9.2256

α 角

104.10

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

CeMnTlS3

2.00 · 16.7%

6.00 · 50.0%

能量与稳定性

凸包上方能量

0.0201

eV/atom

形成能

-1.4376

eV/atom

校正后总能量

-76.9550

原始总能量

-72.9742

电子结构

间接带隙

0.0000

直接带隙

0.0067

费米能级态密度

10.4686

总磁矩

10.0871

μB

其他信息

原型 ID

ABCD3_492_spg11

分解产物

Ce3MnS6 MnS Ce(TlS)4 Mn

计算时间

2022-07-07 08:45:23.971201

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: agm005035381).

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 agm005035381
data_agm005035381
_cell_length_a     4.14223
_cell_length_b     8.85566
_cell_length_c     9.22558
_cell_angle_alpha  104.09668
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       328.22316
_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
  Ce1 Ce 0.25000 0.66675 0.15978 1.00000
  Ce2 Ce 0.75000 0.33325 0.84022 1.00000
  Mn1 Mn 0.25000 0.08171 0.59915 1.00000
  Mn2 Mn 0.75000 0.91829 0.40085 1.00000
  Tl1 Tl 0.75000 0.80767 0.78240 1.00000
  Tl2 Tl 0.25000 0.19233 0.21760 1.00000
  S1 S 0.25000 0.81223 0.46592 1.00000
  S2 S 0.75000 0.87489 0.13872 1.00000
  S3 S 0.75000 0.44939 0.15296 1.00000
  S4 S 0.75000 0.18777 0.53408 1.00000
  S5 S 0.25000 0.55061 0.84704 1.00000
  S6 S 0.25000 0.12511 0.86128 1.00000

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