Ce2CoCu(BIr2)2

Alexandria ALEX

Alex-ID: agm011120100 · 空间群: P4/mbm (#127)

Alexandria Database API

基础信息

化学式

Ce2CoCu(BIr2)2

Alex-ID

agm011120100

元素数

位点数

空间群

P4/mbm (#127)

晶系

tetragonal

体积

291.50

Å³

晶胞参数 a

9.2686

晶胞参数 b

9.2686

晶胞参数 c

3.3933

α 角

90.00

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

Ce2CoCu(BIr2)2

4.00 · 20.0%

2.00 · 10.0%

4.00 · 20.0%

8.00 · 40.0%

能量与稳定性

凸包上方能量

0.2978

eV/atom

形成能

-0.3231

eV/atom

校正后总能量

-150.3628

原始总能量

-150.3628

电子结构

间接带隙

0.0000

直接带隙

0.0011

费米能级态密度

24.8455

总磁矩

2.6003

μB

其他信息

原型 ID

ABC2D2E4_44_spg127

分解产物

CeIr2 CeCo3B2 Ce2B2Ir5 Cu

计算时间

2024-05-28 09:16:02.347706

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: agm011120100).

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 agm011120100
data_agm011120100
_cell_length_a     9.26856
_cell_length_b     9.26856
_cell_length_c     3.39325
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       291.50141
_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 0.18162 0.68162 0.00000 1.00000
  Ce2 Ce 0.81838 0.31838 0.00000 1.00000
  Ce3 Ce 0.68162 0.81838 0.00000 1.00000
  Ce4 Ce 0.31838 0.18162 0.00000 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Co2 Co 0.50000 0.50000 0.00000 1.00000
  Cu1 Cu 0.00000 0.50000 0.50000 1.00000
  Cu2 Cu 0.50000 0.00000 0.50000 1.00000
  B1 B 0.61755 0.11755 0.00000 1.00000
  B2 B 0.38245 0.88245 0.00000 1.00000
  B3 B 0.11755 0.38245 0.00000 1.00000
  B4 B 0.88245 0.61755 0.00000 1.00000
  Ir1 Ir 0.06268 0.22382 0.50000 1.00000
  Ir2 Ir 0.93732 0.77618 0.50000 1.00000
  Ir3 Ir 0.56268 0.27618 0.50000 1.00000
  Ir4 Ir 0.43732 0.72382 0.50000 1.00000
  Ir5 Ir 0.77618 0.06268 0.50000 1.00000
  Ir6 Ir 0.22382 0.93732 0.50000 1.00000
  Ir7 Ir 0.72382 0.56268 0.50000 1.00000
  Ir8 Ir 0.27618 0.43732 0.50000 1.00000

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