Y13Ho19O48
Alexandria ALEXAlex-ID: agm005285850 · 空间群: P1 (#1)
基础信息
化学式
Y13Ho19O48
Alex-ID
agm005285850
元素数
3
位点数
80
空间群
P1 (#1)
晶系
triclinic
体积
1,206.55
ų
晶胞参数 a
9.2200
Å
晶胞参数 b
9.2194
Å
晶胞参数 c
15.0553
Å
α 角
90.00
°
β 角
89.99
°
γ 角
70.53
°
组成
元素组成（原子分数）
组成信息
化学式
Y13Ho19O48
Y
13.00 · 16.3%
Ho
19.00 · 23.8%
O
48.00 · 60.0%
能量与稳定性
凸包上方能量
0.0001
eV/atom
形成能
-4.0120
eV/atom
校正后总能量
-729.9616
eV
原始总能量
-696.2517
eV
电子结构
间接带隙
4.0231
eV
直接带隙
4.0425
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB
其他信息
原型 ID
A13B19C48_0_spg1
分解产物
Y5Ho11O24 Y2O3
计算时间
2023-02-24 11:07:48.310277
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: agm005285850).
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 agm005285850
data_agm005285850
_cell_length_a 9.22004
_cell_length_b 9.21941
_cell_length_c 15.05532
_cell_angle_alpha 90.00131
_cell_angle_beta 89.99431
_cell_angle_gamma 70.52669
_cell_volume 1206.54638
_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
Y1 Y 0.14087 0.14089 0.10912 1.00000
Y2 Y 0.99921 0.50069 0.00002 1.00000
Y3 Y 0.34278 0.40756 0.12501 1.00000
Y4 Y 0.24987 0.75026 0.25013 1.00000
Y5 Y 0.75008 0.24978 0.24998 1.00000
Y6 Y 0.00030 0.49936 0.50014 1.00000
Y7 Y 0.50062 0.99923 0.99999 1.00000
Y8 Y 0.15731 0.09269 0.87477 1.00000
Y9 Y 0.65728 0.59272 0.37505 1.00000
Y10 Y 0.25067 0.74963 0.74985 1.00000
Y11 Y 0.74963 0.25060 0.74979 1.00000
Y12 Y 0.49950 0.00034 0.50023 1.00000
Y13 Y 0.84286 0.90716 0.62501 1.00000
Ho1 Ho 0.15734 0.09261 0.37528 1.00000
Ho2 Ho 0.76569 0.26631 0.01605 1.00000
Ho3 Ho 0.01629 0.51672 0.26653 1.00000
Ho4 Ho 0.35855 0.35854 0.39149 1.00000
Ho5 Ho 0.10896 0.10900 0.64097 1.00000
Ho6 Ho 0.60904 0.60896 0.14102 1.00000
Ho7 Ho 0.73356 0.23362 0.48365 1.00000
Ho8 Ho 0.48415 0.98361 0.23405 1.00000
Ho9 Ho 0.84244 0.90717 0.12502 1.00000
Ho10 Ho 0.34261 0.40734 0.62500 1.00000
Ho11 Ho 0.26624 0.76607 0.51623 1.00000
Ho12 Ho 0.51643 0.01639 0.76635 1.00000
Ho13 Ho 0.39136 0.39133 0.85852 1.00000
Ho14 Ho 0.89142 0.89148 0.35869 1.00000
Ho15 Ho 0.64102 0.64096 0.60901 1.00000
Ho16 Ho 0.98382 0.48381 0.73380 1.00000
Ho17 Ho 0.23370 0.73335 0.98344 1.00000
Ho18 Ho 0.65730 0.59271 0.87493 1.00000
Ho19 Ho 0.85865 0.85869 0.89129 1.00000
O1 O 0.22317 0.00597 0.23551 1.00000
O2 O 0.09212 0.39668 0.13599 1.00000
O3 O 0.39259 0.14991 0.12062 1.00000
O4 O 0.10858 0.34852 0.37962 1.00000
O5 O 0.59998 0.35902 0.12956 1.00000
O6 O 0.40671 0.10496 0.36431 1.00000
O7 O 0.26615 0.96180 0.00557 1.00000
O8 O 0.35496 0.65771 0.11399 1.00000
O9 O 0.71331 0.01477 0.25600 1.00000
O10 O 0.27678 0.49469 0.26649 1.00000
O11 O 0.24342 0.02745 0.51534 1.00000
O12 O 0.90588 0.12321 0.13543 1.00000
O13 O 0.74313 0.52770 0.01517 1.00000
O14 O 0.12687 0.34260 0.61454 1.00000
O15 O 0.62689 0.84255 0.11460 1.00000
O16 O 0.59255 0.37472 0.36438 1.00000
O17 O 0.14494 0.84328 0.38607 1.00000
O18 O 0.23503 0.53664 0.49425 1.00000
O19 O 0.78736 0.48472 0.24374 1.00000
O20 O 0.99969 0.24121 0.77046 1.00000
O21 O 0.49997 0.74094 0.27067 1.00000
O22 O 0.49040 0.25045 0.52150 1.00000
O23 O 0.99037 0.75063 0.02135 1.00000
O24 O 0.90138 0.14146 0.37042 1.00000
O25 O 0.00801 0.25073 0.97872 1.00000
O26 O 0.50879 0.75029 0.47937 1.00000
O27 O 0.49957 0.25959 0.72852 1.00000
O28 O 0.10016 0.85853 0.62955 1.00000
O29 O 0.99963 0.75983 0.22866 1.00000
O30 O 0.85515 0.15746 0.61391 1.00000
O31 O 0.76512 0.46271 0.50638 1.00000
O32 O 0.21328 0.51494 0.75577 1.00000
O33 O 0.37544 0.15728 0.88568 1.00000
O34 O 0.87533 0.65738 0.38582 1.00000
O35 O 0.40744 0.62304 0.63540 1.00000
O36 O 0.72249 0.50669 0.73472 1.00000
O37 O 0.75520 0.97332 0.48373 1.00000
O38 O 0.09270 0.87456 0.86412 1.00000
O39 O 0.25526 0.47319 0.98359 1.00000
O40 O 0.64485 0.34342 0.88578 1.00000
O41 O 0.59256 0.89480 0.63608 1.00000
O42 O 0.28728 0.98489 0.74359 1.00000
O43 O 0.73510 0.03659 0.99406 1.00000
O44 O 0.89141 0.64985 0.62046 1.00000
O45 O 0.40149 0.64126 0.87028 1.00000
O46 O 0.60871 0.84850 0.87947 1.00000
O47 O 0.90657 0.60510 0.86404 1.00000
O48 O 0.77667 0.99487 0.76629 1.00000
