Ca4LaHo3Tl2(Ni2O9)2

Alexandria ALEX

Alex-ID: agm010290736 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Ca4LaHo3Tl2(Ni2O9)2

Alex-ID

agm010290736

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

427.66

Å³

晶胞参数 a

3.8854

晶胞参数 b

7.7533

晶胞参数 c

14.4453

α 角

97.70

β 角

97.32

γ 角

90.01

组成

元素组成（原子分数）

组成信息

化学式

Ca4LaHo3Tl2(Ni2O9)2

4.00 · 12.5%

1.00 · 3.1%

3.00 · 9.4%

2.00 · 6.3%

4.00 · 12.5%

18.00 · 56.3%

能量与稳定性

凸包上方能量

0.0805

eV/atom

形成能

-2.4175

eV/atom

校正后总能量

-221.1459

原始总能量

-199.8487

电子结构

间接带隙

0.0000

直接带隙

0.0172

费米能级态密度

8.6386

总磁矩

6.0100

μB

其他信息

原型 ID

AB2C3D4E4F18_0_spg1

分解产物

Ca3Tl2O6 HoO2 LaO2 CaO Ho2O3 NiO

计算时间

2024-05-31 12:03:32.031395

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: agm010290736).

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 agm010290736
data_agm010290736
_cell_length_a     3.88540
_cell_length_b     7.75327
_cell_length_c     14.44529
_cell_angle_alpha  97.70052
_cell_angle_beta   97.31887
_cell_angle_gamma  90.00665
_cell_volume       427.65506
_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
  Ca1 Ca 0.53704 0.29592 0.17355 1.00000
  Ca2 Ca 0.53768 0.79062 0.17324 1.00000
  Ca3 Ca 0.37100 0.70908 0.83089 1.00000
  Ca4 Ca 0.37489 0.20565 0.82565 1.00000
  La1 La 0.28464 0.64582 0.58380 1.00000
  Ho1 Ho 0.70560 0.85967 0.41522 1.00000
  Ho2 Ho 0.70569 0.34788 0.41517 1.00000
  Ho3 Ho 0.28515 0.14540 0.58109 1.00000
  Tl1 Tl 0.89392 0.00190 0.00198 1.00000
  Tl2 Tl 0.88467 0.49886 0.00002 1.00000
  Ni1 Ni 0.11438 0.56823 0.27339 1.00000
  Ni2 Ni 0.11588 0.06817 0.27361 1.00000
  Ni3 Ni 0.85305 0.42998 0.72931 1.00000
  Ni4 Ni 0.85228 0.93470 0.72906 1.00000
  O1 O 0.63025 0.57375 0.29570 1.00000
  O2 O 0.63497 0.07542 0.30212 1.00000
  O3 O 0.10596 0.32213 0.28546 1.00000
  O4 O 0.10651 0.82033 0.28566 1.00000
  O5 O 0.34729 0.41453 0.70222 1.00000
  O6 O 0.34648 0.93642 0.70254 1.00000
  O7 O 0.83678 0.67990 0.71941 1.00000
  O8 O 0.83955 0.17844 0.71362 1.00000
  O9 O 0.58694 0.75128 0.00075 1.00000
  O10 O 0.58400 0.24934 0.00112 1.00000
  O11 O 0.18190 0.53412 0.13576 1.00000
  O12 O 0.19558 0.03401 0.13725 1.00000
  O13 O 0.06336 0.46555 0.86538 1.00000
  O14 O 0.05753 0.96759 0.86547 1.00000
  O15 O 0.74111 0.62326 0.49329 1.00000
  O16 O 0.74758 0.12636 0.50545 1.00000
  O17 O 0.23915 0.36361 0.49133 1.00000
  O18 O 0.23921 0.88207 0.49149 1.00000

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