Ca4Hf3U4Co(Cu2O11)2

Alexandria ALEX

Alex-ID: agm010337948 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Ca4Hf3U4Co(Cu2O11)2

Alex-ID

agm010337948

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

517.56

Å³

晶胞参数 a

5.5090

晶胞参数 b

5.9431

晶胞参数 c

15.9085

α 角

83.62

β 角

89.72

γ 角

90.82

组成

元素组成（原子分数）

组成信息

化学式

Ca4Hf3U4Co(Cu2O11)2

4.00 · 10.5%

3.00 · 7.9%

4.00 · 10.5%

1.00 · 2.6%

4.00 · 10.5%

22.00 · 57.9%

能量与稳定性

凸包上方能量

0.3053

eV/atom

形成能

-2.9837

eV/atom

校正后总能量

-329.2452

原始总能量

-311.9209

电子结构

间接带隙

0.0360

直接带隙

0.0475

费米能级态密度

15.3591

总磁矩

9.0057

μB

其他信息

原型 ID

AB3C4D4E4F22_1_spg1

分解产物

CaUO4 HfO2 Cu Co

计算时间

2024-07-12 22:44:42.666032

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: agm010337948).

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 agm010337948
data_agm010337948
_cell_length_a     5.50896
_cell_length_b     5.94312
_cell_length_c     15.90851
_cell_angle_alpha  83.61938
_cell_angle_beta   89.72372
_cell_angle_gamma  90.82042
_cell_volume       517.56058
_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 0.98710 0.61404 0.21688 1.00000
  Ca2 Ca 0.57804 0.03438 0.22258 1.00000
  Ca3 Ca 0.98090 0.32006 0.78846 1.00000
  Ca4 Ca 0.51314 0.83059 0.77912 1.00000
  Hf1 Hf 0.48488 0.57409 0.36565 1.00000
  Hf2 Hf 0.01352 0.98134 0.63144 1.00000
  Hf3 Hf 0.49461 0.48358 0.63305 1.00000
  U1 U 0.96812 0.46310 0.00339 1.00000
  U2 U 0.47067 0.95724 0.99074 1.00000
  U3 U 0.98032 0.46144 0.48994 1.00000
  U4 U 0.53036 0.97502 0.49031 1.00000
  Co1 Co 0.04875 0.04598 0.36791 1.00000
  Cu1 Cu 0.09223 0.11288 0.15117 1.00000
  Cu2 Cu 0.48519 0.52964 0.11765 1.00000
  Cu3 Cu 0.99747 0.86041 0.87419 1.00000
  Cu4 Cu 0.48851 0.42950 0.90449 1.00000
  O1 O 0.21547 0.18305 0.04382 1.00000
  O2 O 0.67051 0.91398 0.09337 1.00000
  O3 O 0.79104 0.38472 0.12372 1.00000
  O4 O 0.20219 0.67660 0.07164 1.00000
  O5 O 0.30179 0.02140 0.87373 1.00000
  O6 O 0.70488 0.72684 0.92788 1.00000
  O7 O 0.75221 0.23228 0.93583 1.00000
  O8 O 0.16611 0.52379 0.88570 1.00000
  O9 O 0.97314 0.98673 0.25337 1.00000
  O10 O 0.57014 0.62471 0.24650 1.00000
  O11 O 0.89229 0.96394 0.74907 1.00000
  O12 O 0.60806 0.46921 0.74952 1.00000
  O13 O 0.15497 0.42769 0.35591 1.00000
  O14 O 0.80595 0.75745 0.41716 1.00000
  O15 O 0.68516 0.29111 0.41099 1.00000
  O16 O 0.38636 0.91712 0.36256 1.00000
  O17 O 0.18031 0.29920 0.64948 1.00000
  O18 O 0.79895 0.72082 0.58791 1.00000
  O19 O 0.70434 0.22021 0.58681 1.00000
  O20 O 0.32274 0.80119 0.64712 1.00000
  O21 O 0.13264 0.09408 0.50031 1.00000
  O22 O 0.36696 0.59059 0.50063 1.00000

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