Nd2CoOsO8

Alexandria ALEX

Alex-ID: agm004905613 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Nd2CoOsO8

Alex-ID

agm004905613

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

155.46

Å³

晶胞参数 a

5.3573

晶胞参数 b

4.2376

晶胞参数 c

6.9737

α 角

94.46

β 角

82.11

γ 角

96.64

组成

元素组成（原子分数）

组成信息

化学式

Nd2CoOsO8

2.00 · 16.7%

1.00 · 8.3%

8.00 · 66.7%

能量与稳定性

凸包上方能量

0.0981

eV/atom

形成能

-2.3666

eV/atom

校正后总能量

-95.9626

原始总能量

-88.4702

电子结构

间接带隙

0.0000

直接带隙

0.0734

费米能级态密度

1.9175

总磁矩

2.9518

μB

其他信息

原型 ID

ABC2D8_844_spg2

分解产物

Nd3OsO8 OsO4 Co3O4

计算时间

2023-01-01 22:23:36.174280

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: agm004905613).

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 agm004905613
data_agm004905613
_cell_length_a     5.35733
_cell_length_b     4.23764
_cell_length_c     6.97369
_cell_angle_alpha  94.46301
_cell_angle_beta   82.10530
_cell_angle_gamma  96.63727
_cell_volume       155.45908
_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
  Nd1 Nd 0.51909 0.31911 0.73269 1.00000
  Nd2 Nd 0.48091 0.68089 0.26731 1.00000
  Co1 Co 0.00000 0.00000 0.50000 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  O1 O 0.05006 0.79738 0.22988 1.00000
  O2 O 0.72863 0.69690 0.95528 1.00000
  O3 O 0.76567 0.22169 0.16235 1.00000
  O4 O 0.94994 0.20262 0.77012 1.00000
  O5 O 0.27137 0.30310 0.04472 1.00000
  O6 O 0.23433 0.77831 0.83765 1.00000
  O7 O 0.67671 0.78610 0.55204 1.00000
  O8 O 0.32329 0.21390 0.44796 1.00000

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