KTaN2
Alexandria ALEXAlex-ID: agm003273613 · 空间群: Pbca (#61)
基础信息
化学式
KTaN2
Alex-ID
agm003273613
元素数
3
位点数
64
空间群
Pbca (#61)
晶系
orthorhombic
体积
1,208.58
ų
晶胞参数 a
6.0178
Å
晶胞参数 b
12.0753
Å
晶胞参数 c
16.6318
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
组成
元素组成（原子分数）
组成信息
化学式
KTaN2
K
16.00 · 25.0%
Ta
16.00 · 25.0%
N
32.00 · 50.0%
能量与稳定性
凸包上方能量
0.0000
eV/atom
形成能
-1.1216
eV/atom
校正后总能量
-533.5395
eV
原始总能量
-533.5395
eV
电子结构
间接带隙
2.6130
eV
直接带隙
2.6130
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB
其他信息
原型 ID
ABC2_7263_spg61
分解产物
KTaN2
计算时间
2022-05-15 02:34:58.447858
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: agm003273613).
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 agm003273613
data_agm003273613
_cell_length_a 6.01778
_cell_length_b 12.07533
_cell_length_c 16.63180
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00002
_cell_angle_gamma 90.00000
_cell_volume 1208.57777
_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
K1 K 0.73629 0.99163 0.43718 1.00000
K2 K 0.23629 0.50837 0.56282 1.00000
K3 K 0.26371 0.49163 0.06282 1.00000
K4 K 0.76371 0.00837 0.93718 1.00000
K5 K 0.26371 0.00837 0.56282 1.00000
K6 K 0.76371 0.49163 0.43718 1.00000
K7 K 0.73629 0.50837 0.93718 1.00000
K8 K 0.23629 0.99163 0.06282 1.00000
K9 K 0.81304 0.26194 0.31194 1.00000
K10 K 0.31304 0.23806 0.68806 1.00000
K11 K 0.18696 0.76194 0.18806 1.00000
K12 K 0.68696 0.73806 0.81194 1.00000
K13 K 0.18696 0.73806 0.68806 1.00000
K14 K 0.68696 0.76194 0.31194 1.00000
K15 K 0.81304 0.23806 0.81194 1.00000
K16 K 0.31304 0.26194 0.18806 1.00000
Ta1 Ta 0.22423 0.01363 0.31271 1.00000
Ta2 Ta 0.72423 0.48638 0.68729 1.00000
Ta3 Ta 0.77577 0.51363 0.18729 1.00000
Ta4 Ta 0.27577 0.98638 0.81271 1.00000
Ta5 Ta 0.77577 0.98637 0.68729 1.00000
Ta6 Ta 0.27577 0.51362 0.31271 1.00000
Ta7 Ta 0.22423 0.48637 0.81271 1.00000
Ta8 Ta 0.72423 0.01362 0.18729 1.00000
Ta9 Ta 0.29388 0.26797 0.43811 1.00000
Ta10 Ta 0.79389 0.23203 0.56189 1.00000
Ta11 Ta 0.70612 0.76797 0.06189 1.00000
Ta12 Ta 0.20611 0.73203 0.93811 1.00000
Ta13 Ta 0.70612 0.73203 0.56189 1.00000
Ta14 Ta 0.20611 0.76797 0.43811 1.00000
Ta15 Ta 0.29388 0.23203 0.93811 1.00000
Ta16 Ta 0.79389 0.26797 0.06189 1.00000
N1 N 0.60580 0.27080 0.47055 1.00000
N2 N 0.10581 0.22920 0.52944 1.00000
N3 N 0.39420 0.77080 0.02945 1.00000
N4 N 0.89419 0.72920 0.97056 1.00000
N5 N 0.39420 0.72920 0.52945 1.00000
N6 N 0.89419 0.77080 0.47056 1.00000
N7 N 0.60580 0.22920 0.97055 1.00000
N8 N 0.10581 0.27080 0.02944 1.00000
N9 N 0.20663 0.41508 0.40226 1.00000
N10 N 0.70662 0.08491 0.59774 1.00000
N11 N 0.79337 0.91508 0.09774 1.00000
N12 N 0.29338 0.58491 0.90226 1.00000
N13 N 0.79337 0.58492 0.59774 1.00000
N14 N 0.29338 0.91509 0.40226 1.00000
N15 N 0.20663 0.08492 0.90226 1.00000
N16 N 0.70662 0.41509 0.09774 1.00000
N17 N 0.25311 0.16645 0.34803 1.00000
N18 N 0.75311 0.33355 0.65197 1.00000
N19 N 0.74689 0.66645 0.15197 1.00000
N20 N 0.24689 0.83355 0.84803 1.00000
N21 N 0.74689 0.83355 0.65197 1.00000
N22 N 0.24689 0.66645 0.34803 1.00000
N23 N 0.25311 0.33355 0.84803 1.00000
N24 N 0.75311 0.16645 0.15197 1.00000
N25 N 0.07931 0.48582 0.22188 1.00000
N26 N 0.57930 0.01418 0.77813 1.00000
N27 N 0.92069 0.98582 0.27812 1.00000
N28 N 0.42070 0.51418 0.72187 1.00000
N29 N 0.92069 0.51418 0.77812 1.00000
N30 N 0.42070 0.98582 0.22187 1.00000
N31 N 0.07931 0.01418 0.72188 1.00000
N32 N 0.57930 0.48582 0.27813 1.00000
