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AcCeNdCo2

Alexandria ALEX

Alex-ID: agm019528958 · 空间群: C2/m (#12)

基础信息

化学式
AcCeNdCo2
Alex-ID
agm019528958
元素数
4
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
267.73
ų
晶胞参数 a
9.4646
Å
晶胞参数 b
9.4646
Å
晶胞参数 c
7.3729
Å
α 角
68.27
°
β 角
68.27
°
γ 角
25.99
°

组成

元素组成(原子分数)
组成信息
化学式
AcCeNdCo2
Ac
2.00 · 20.0%
Ce
2.00 · 20.0%
Nd
2.00 · 20.0%
Co
4.00 · 40.0%

能量与稳定性

凸包上方能量
0.0356
eV/atom
形成能
-0.1233
eV/atom
校正后总能量
-59.3571
eV
原始总能量
-59.3571
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0671
eV
费米能级态密度
7.6807
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD2_1654_spg12

分解产物

CeNdCo2 Ac

计算时间

2024-09-13 10:59:54.845017

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: agm019528958).

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 agm019528958
data_agm019528958
_cell_length_a     9.46462
_cell_length_b     9.46462
_cell_length_c     7.37294
_cell_angle_alpha  68.27417
_cell_angle_beta   68.27417
_cell_angle_gamma  25.99037
_cell_volume       267.72845
_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
  Ac1 Ac 0.09227 0.09227 0.22091 1.00000
  Ac2 Ac 0.90773 0.90773 0.77909 1.00000
  Ce1 Ce 0.74550 0.74550 0.25484 1.00000
  Ce2 Ce 0.25450 0.25450 0.74516 1.00000
  Nd1 Nd 0.39467 0.39467 0.26979 1.00000
  Nd2 Nd 0.60533 0.60533 0.73021 1.00000
  Co1 Co 0.29389 0.29389 0.04362 1.00000
  Co2 Co 0.70611 0.70611 0.95638 1.00000
  Co3 Co 0.79703 0.79703 0.53192 1.00000
  Co4 Co 0.20297 0.20297 0.46808 1.00000
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