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AcMg(CO4)2

Alexandria ALEX

Alex-ID: agm004874785 · 空间群: C2/m (#12)

基础信息

化学式
AcMg(CO4)2
Alex-ID
agm004874785
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
151.07
ų
晶胞参数 a
5.2243
Å
晶胞参数 b
5.8587
Å
晶胞参数 c
6.6840
Å
α 角
57.33
°
β 角
67.00
°
γ 角
63.52
°

组成

元素组成(原子分数)
组成信息
化学式
AcMg(CO4)2
Ac
1.00 · 8.3%
Mg
1.00 · 8.3%
C
2.00 · 16.7%
O
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0654
eV/atom
形成能
-2.3075
eV/atom
校正后总能量
-91.5068
eV
原始总能量
-85.8885
eV

电子结构

间接带隙
0.2742
eV
直接带隙
0.2846
eV
费米能级态密度
0.1310
总磁矩
1.0335
μB

其他信息

原型 ID

ABC2D8_413_spg12

分解产物

Ac(CO3)2 AcO3 MgO8 MgCO3

计算时间

2022-12-19 08:39:41.853491

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: agm004874785).

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 agm004874785
data_agm004874785
_cell_length_a     5.22433
_cell_length_b     5.85874
_cell_length_c     6.68397
_cell_angle_alpha  57.33379
_cell_angle_beta   66.99506
_cell_angle_gamma  63.52175
_cell_volume       151.06615
_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 0.50000 0.50000 0.50000 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  C1 C 0.36099 0.14805 0.12997 1.00000
  C2 C 0.63901 0.85195 0.87003 1.00000
  O1 O 0.94405 0.50282 0.60909 1.00000
  O2 O 0.66639 0.61222 0.05499 1.00000
  O3 O 0.05595 0.49718 0.39091 1.00000
  O4 O 0.33361 0.38778 0.94501 1.00000
  O5 O 0.59354 0.01275 0.22800 1.00000
  O6 O 0.40646 0.98725 0.77200 1.00000
  O7 O 0.16571 0.01275 0.22800 1.00000
  O8 O 0.83429 0.98725 0.77200 1.00000
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