Ba2Tm2GaCo2O9

Alexandria ALEX

Alex-ID: agm010710132 · 空间群: Fmm2 (#42)

Alexandria Database API

基础信息

化学式

Ba2Tm2GaCo2O9

Alex-ID

agm010710132

元素数

位点数

空间群

Fmm2 (#42)

晶系

orthorhombic

体积

227.49

Å³

晶胞参数 a

15.3778

晶胞参数 b

15.3728

晶胞参数 c

3.8778

α 角

82.83

β 角

82.68

γ 角

14.49

组成

元素组成（原子分数）

组成信息

化学式

Ba2Tm2GaCo2O9

2.00 · 12.5%

1.00 · 6.3%

2.00 · 12.5%

9.00 · 56.3%

能量与稳定性

凸包上方能量

0.1586

eV/atom

形成能

-2.6561

eV/atom

校正后总能量

-117.1869

原始总能量

-107.1183

电子结构

间接带隙

0.0000

直接带隙

0.0025

费米能级态密度

1.1215

总磁矩

4.9973

μB

其他信息

原型 ID

AB2C2D2E9_2_spg42

分解产物

BaTmCo4O7 Ba6Tm2Co4O15 Ba3Ga4O9 Co3O4 Tm2O3

计算时间

2024-07-12 22:48:25.801222

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: agm010710132).

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 agm010710132
data_agm010710132
_cell_length_a     15.37776
_cell_length_b     15.37285
_cell_length_c     3.87785
_cell_angle_alpha  82.82738
_cell_angle_beta   82.68333
_cell_angle_gamma  14.48930
_cell_volume       227.49127
_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
  Ba1 Ba 0.59197 0.57182 0.42818 1.00000
  Ba2 Ba 0.42818 0.40803 0.59197 1.00000
  Tm1 Tm 0.74639 0.66340 0.33660 1.00000
  Tm2 Tm 0.33660 0.25361 0.74639 1.00000
  Ga1 Ga 0.07507 0.92493 0.07507 1.00000
  Co1 Co 0.17733 0.14440 0.85560 1.00000
  Co2 Co 0.85560 0.82267 0.17733 1.00000
  O1 O 0.67010 0.64741 0.86972 1.00000
  O2 O 0.18724 0.13028 0.35259 1.00000
  O3 O 0.35259 0.32990 0.18724 1.00000
  O4 O 0.86972 0.81276 0.67010 1.00000
  O5 O 0.16837 0.28586 0.71414 1.00000
  O6 O 0.71414 0.83163 0.16837 1.00000
  O7 O 0.41111 0.58889 0.41111 1.00000
  O8 O 0.04187 0.07468 0.92532 1.00000
  O9 O 0.92532 0.95813 0.04187 1.00000

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