Co23Te42
Alexandria ALEXAlex-ID: agm007756568 · 空间群: P-1 (#2)
基础信息
化学式
Co23Te42
Alex-ID
agm007756568
元素数
2
位点数
65
空间群
P-1 (#2)
晶系
triclinic
体积
1,445.24
ų
晶胞参数 a
8.6029
Å
晶胞参数 b
8.5782
Å
晶胞参数 c
19.8262
Å
α 角
92.24
°
β 角
95.36
°
γ 角
96.60
°
组成
元素组成（原子分数）
组成信息
化学式
Co23Te42
Co
23.00 · 35.4%
Te
42.00 · 64.6%
能量与稳定性
凸包上方能量
0.0039
eV/atom
形成能
-0.1852
eV/atom
校正后总能量
-307.8355
eV
原始总能量
-307.8355
eV
电子结构
间接带隙
0.0000
eV
直接带隙
0.0009
eV
费米能级态密度
34.8624
总磁矩
2.5824
μB
其他信息
原型 ID
A23B42_0_spg2
分解产物
CoTe2 Co
计算时间
2024-11-14 14:03:43.756990
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: agm007756568).
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
|
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原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm007756568
data_agm007756568
_cell_length_a 8.60286
_cell_length_b 8.57818
_cell_length_c 19.82621
_cell_angle_alpha 92.24235
_cell_angle_beta 95.35653
_cell_angle_gamma 96.59843
_cell_volume 1445.23530
_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
Co1 Co 0.99560 0.42901 0.28453 1.00000
Co2 Co 0.33251 0.76570 0.28435 1.00000
Co3 Co 0.00000 0.00000 0.00000 1.00000
Co4 Co 0.33584 0.04276 0.14456 1.00000
Co5 Co 0.00073 0.28577 0.85604 1.00000
Co6 Co 0.83357 0.90489 0.21402 1.00000
Co7 Co 0.66797 0.09379 0.28494 1.00000
Co8 Co 0.33369 0.32994 0.99960 1.00000
Co9 Co 0.00440 0.57099 0.71547 1.00000
Co10 Co 0.67130 0.38035 0.14442 1.00000
Co11 Co 0.32870 0.61965 0.85558 1.00000
Co12 Co 0.00052 0.86007 0.57170 1.00000
Co13 Co 0.66631 0.67006 0.00040 1.00000
Co14 Co 0.33203 0.90621 0.71506 1.00000
Co15 Co 0.99948 0.13993 0.42830 1.00000
Co16 Co 0.99927 0.71423 0.14396 1.00000
Co17 Co 0.66416 0.95724 0.85544 1.00000
Co18 Co 0.33003 0.19134 0.57201 1.00000
Co19 Co 0.66749 0.23430 0.71565 1.00000
Co20 Co 0.33367 0.47623 0.42894 1.00000
Co21 Co 0.16643 0.09511 0.78598 1.00000
Co22 Co 0.66633 0.52377 0.57106 1.00000
Co23 Co 0.66997 0.80866 0.42799 1.00000
Te1 Te 0.29839 0.46628 0.29904 1.00000
Te2 Te 0.30166 0.74698 0.15518 1.00000
Te3 Te 0.30105 0.03422 0.01317 1.00000
Te4 Te 0.63257 0.79583 0.29898 1.00000
Te5 Te 0.03260 0.43936 0.41579 1.00000
Te6 Te 0.63513 0.08318 0.15446 1.00000
Te7 Te 0.30288 0.32462 0.87082 1.00000
Te8 Te 0.03271 0.72642 0.27430 1.00000
Te9 Te 0.96949 0.13402 0.29948 1.00000
Te10 Te 0.63505 0.37057 0.01348 1.00000
Te11 Te 0.30300 0.60639 0.72662 1.00000
Te12 Te 0.36741 0.77341 0.41517 1.00000
Te13 Te 0.03559 0.01178 0.12915 1.00000
Te14 Te 0.96953 0.41480 0.15572 1.00000
Te15 Te 0.63140 0.65833 0.87042 1.00000
Te16 Te 0.36569 0.06097 0.27337 1.00000
Te17 Te 0.30082 0.89396 0.58434 1.00000
Te18 Te 0.03349 0.29728 0.98692 1.00000
Te19 Te 0.96651 0.70272 0.01308 1.00000
Te20 Te 0.63431 0.93903 0.72663 1.00000
Te21 Te 0.36860 0.34167 0.12958 1.00000
Te22 Te 0.69918 0.10604 0.41566 1.00000
Te23 Te 0.30079 0.17955 0.44281 1.00000
Te24 Te 0.03047 0.58520 0.84428 1.00000
Te25 Te 0.96441 0.98822 0.87085 1.00000
Te26 Te 0.63259 0.22659 0.58483 1.00000
Te27 Te 0.36495 0.62943 0.98652 1.00000
Te28 Te 0.69700 0.39361 0.27338 1.00000
Te29 Te 0.03051 0.86598 0.70052 1.00000
Te30 Te 0.96729 0.27358 0.72570 1.00000
Te31 Te 0.63453 0.51148 0.44176 1.00000
Te32 Te 0.36487 0.91682 0.84554 1.00000
Te33 Te 0.69712 0.67538 0.12918 1.00000
Te34 Te 0.03080 0.15539 0.55812 1.00000
Te35 Te 0.96740 0.56064 0.58421 1.00000
Te36 Te 0.69895 0.96578 0.98683 1.00000
Te37 Te 0.36743 0.20417 0.70102 1.00000
Te38 Te 0.96920 0.84461 0.44188 1.00000
Te39 Te 0.69834 0.25302 0.84482 1.00000
Te40 Te 0.36547 0.48852 0.55824 1.00000
Te41 Te 0.70161 0.53372 0.70096 1.00000
Te42 Te 0.69921 0.82045 0.55719 1.00000
