Na4CrCo3(BO3)4

Alexandria ALEX

Alex-ID: agm010977665 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Na4CrCo3(BO3)4

Alex-ID

agm010977665

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

272.01

Å³

晶胞参数 a

5.4989

晶胞参数 b

5.9587

晶胞参数 c

8.4201

α 角

80.67

β 角

87.85

γ 角

88.65

组成

元素组成（原子分数）

组成信息

化学式

Na4CrCo3(BO3)4

4.00 · 16.7%

1.00 · 4.2%

3.00 · 12.5%

4.00 · 16.7%

12.00 · 50.0%

能量与稳定性

凸包上方能量

0.1495

eV/atom

形成能

-2.1173

eV/atom

校正后总能量

-173.2950

原始总能量

-157.2325

电子结构

间接带隙

0.8171

直接带隙

0.8362

费米能级态密度

-0.1734

总磁矩

11.0000

μB

其他信息

原型 ID

AB3C4D4E12_8_spg1

分解产物

CoO Cr2CoO4 NaBO2 Co

计算时间

2024-04-06 17:58:09

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: agm010977665).

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 agm010977665
data_agm010977665
_cell_length_a     5.49893
_cell_length_b     5.95868
_cell_length_c     8.42011
_cell_angle_alpha  80.66815
_cell_angle_beta   87.85484
_cell_angle_gamma  88.65306
_cell_volume       272.01158
_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
  Na1 Na 0.33297 0.98752 0.74293 1.00000
  Na2 Na 0.14784 0.50922 0.76779 1.00000
  Na3 Na 0.83536 0.50412 0.25260 1.00000
  Na4 Na 0.67529 0.00391 0.24069 1.00000
  Cr1 Cr 0.20318 0.83409 0.41754 1.00000
  Co1 Co 0.31745 0.65935 0.08126 1.00000
  Co2 Co 0.68700 0.30118 0.90690 1.00000
  Co3 Co 0.81131 0.16774 0.57581 1.00000
  B1 B 0.82642 0.84020 0.92476 1.00000
  B2 B 0.66830 0.65837 0.58841 1.00000
  B3 B 0.32564 0.32341 0.40934 1.00000
  B4 B 0.17773 0.18290 0.08175 1.00000
  O1 O 0.07059 0.78581 0.92249 1.00000
  O2 O 0.25409 0.99006 0.18130 1.00000
  O3 O 0.81837 0.80060 0.48329 1.00000
  O4 O 0.42139 0.69699 0.60303 1.00000
  O5 O 0.76920 0.46363 0.68572 1.00000
  O6 O 0.35063 0.33123 0.99222 1.00000
  O7 O 0.66583 0.73761 0.04286 1.00000
  O8 O 0.23813 0.52589 0.31798 1.00000
  O9 O 0.56995 0.27181 0.41108 1.00000
  O10 O 0.16152 0.16554 0.49637 1.00000
  O11 O 0.73729 0.01252 0.80355 1.00000
  O12 O 0.93452 0.24631 0.07032 1.00000

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