La2MgCo2Sb2(PbO6)2

Alexandria ALEX

Alex-ID: agm005265649 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

La2MgCo2Sb2(PbO6)2

Alex-ID

agm005265649

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

336.51

Å³

晶胞参数 a

6.4073

晶胞参数 b

7.2942

晶胞参数 c

7.3831

α 角

93.56

β 角

88.51

γ 角

102.26

组成

元素组成（原子分数）

组成信息

化学式

La2MgCo2Sb2(PbO6)2

2.00 · 9.5%

1.00 · 4.8%

2.00 · 9.5%

12.00 · 57.1%

能量与稳定性

凸包上方能量

0.2133

eV/atom

形成能

-2.1199

eV/atom

校正后总能量

-145.3754

原始总能量

-133.2000

电子结构

间接带隙

0.8338

直接带隙

0.8925

费米能级态密度

-0.0781

总磁矩

4.0000

μB

其他信息

原型 ID

AB2C2D2E2F12_17_spg1

分解产物

Co7(SbO6)2 La3SbO7 La3Sb5O12 MgO Co PbO

计算时间

2023-05-08 21:29:25.723081

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: agm005265649).

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 agm005265649
data_agm005265649
_cell_length_a     6.40726
_cell_length_b     7.29417
_cell_length_c     7.38309
_cell_angle_alpha  93.56500
_cell_angle_beta   88.50656
_cell_angle_gamma  102.25714
_cell_volume       336.50629
_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
  La1 La 0.51799 0.63569 0.19546 1.00000
  La2 La 0.94078 0.90398 0.77212 1.00000
  Mg1 Mg 0.74319 0.28228 0.75032 1.00000
  Co1 Co 0.04540 0.53540 0.49202 1.00000
  Co2 Co 0.61449 0.18858 0.18785 1.00000
  Sb1 Sb 0.00666 0.51143 0.00516 1.00000
  Sb2 Sb 0.50803 0.95624 0.52136 1.00000
  Pb1 Pb 0.33264 0.40334 0.68271 1.00000
  Pb2 Pb 0.04321 0.03726 0.28614 1.00000
  O1 O 0.61512 0.00405 0.77406 1.00000
  O2 O 0.11438 0.46652 0.24374 1.00000
  O3 O 0.45395 0.94713 0.24941 1.00000
  O4 O 0.91432 0.55750 0.73276 1.00000
  O5 O 0.22282 0.02559 0.57416 1.00000
  O6 O 0.68858 0.38918 0.02866 1.00000
  O7 O 0.78119 0.85094 0.46013 1.00000
  O8 O 0.30599 0.61753 0.93725 1.00000
  O9 O 0.36835 0.68088 0.50678 1.00000
  O10 O 0.91266 0.75638 0.06838 1.00000
  O11 O 0.66615 0.22268 0.48258 1.00000
  O12 O 0.02553 0.25657 0.87397 1.00000

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