Na2FeCuF7
Alexandria ALEXAlex-ID: agm005286041 · 空间群: C2/c (#15)
基础信息
化学式
Na2FeCuF7
Alex-ID
agm005286041
元素数
4
位点数
88
空间群
C2/c (#15)
晶系
monoclinic
体积
1,151.52
ų
晶胞参数 a
7.3217
Å
晶胞参数 b
7.3217
Å
晶胞参数 c
24.9059
Å
α 角
82.15
°
β 角
82.15
°
γ 角
60.87
°
组成
元素组成（原子分数）
组成信息
化学式
Na2FeCuF7
Na
16.00 · 18.2%
Fe
8.00 · 9.1%
Cu
8.00 · 9.1%
F
56.00 · 63.6%
能量与稳定性
凸包上方能量
0.0105
eV/atom
形成能
-2.6163
eV/atom
校正后总能量
-431.8707
eV
原始总能量
-410.0067
eV
电子结构
间接带隙
0.0000
eV
直接带隙
0.0061
eV
费米能级态密度
31.9536
总磁矩
48.0245
μB
其他信息
原型 ID
ABC2D7_13_spg15
分解产物
NaFeF4 Na3FeF6 CuF2
计算时间
2024-10-19 22:03:58
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: agm005286041).
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 agm005286041
data_agm005286041
_cell_length_a 7.32168
_cell_length_b 7.32168
_cell_length_c 24.90588
_cell_angle_alpha 82.15492
_cell_angle_beta 82.15492
_cell_angle_gamma 60.86712
_cell_volume 1151.51955
_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
Na1 Na 0.21590 0.29129 0.24795 1.00000
Na2 Na 0.13015 0.12370 0.62244 1.00000
Na3 Na 0.12370 0.13015 0.12244 1.00000
Na4 Na 0.50000 0.50000 0.50000 1.00000
Na5 Na 0.00000 0.00000 0.00000 1.00000
Na6 Na 0.77959 0.22041 0.75000 1.00000
Na7 Na 0.86985 0.87630 0.37756 1.00000
Na8 Na 0.22041 0.77959 0.25000 1.00000
Na9 Na 0.87630 0.86985 0.87756 1.00000
Na10 Na 0.29129 0.21590 0.74795 1.00000
Na11 Na 0.00000 0.50000 0.00000 1.00000
Na12 Na 0.50000 0.50000 0.00000 1.00000
Na13 Na 0.70871 0.78410 0.25205 1.00000
Na14 Na 0.78410 0.70871 0.75205 1.00000
Na15 Na 0.00000 0.00000 0.50000 1.00000
Na16 Na 0.50000 0.00000 0.50000 1.00000
Fe1 Fe 0.36522 0.88709 0.37468 1.00000
Fe2 Fe 0.24942 0.75058 0.75000 1.00000
Fe3 Fe 0.75058 0.24942 0.25000 1.00000
Fe4 Fe 0.50000 0.00000 0.00000 1.00000
Fe5 Fe 0.00000 0.50000 0.50000 1.00000
Fe6 Fe 0.11291 0.63478 0.12532 1.00000
Fe7 Fe 0.88709 0.36522 0.87468 1.00000
Fe8 Fe 0.63478 0.11291 0.62532 1.00000
Cu1 Cu 0.13179 0.61603 0.62587 1.00000
Cu2 Cu 0.62997 0.61570 0.62725 1.00000
Cu3 Cu 0.61603 0.13179 0.12587 1.00000
Cu4 Cu 0.38430 0.37003 0.87275 1.00000
Cu5 Cu 0.37003 0.38430 0.37275 1.00000
Cu6 Cu 0.38397 0.86821 0.87413 1.00000
Cu7 Cu 0.86821 0.38397 0.37413 1.00000
Cu8 Cu 0.61570 0.62997 0.12725 1.00000
F1 F 0.30809 0.72800 0.14172 1.00000
F2 F 0.36399 0.46767 0.78874 1.00000
F3 F 0.13492 0.63389 0.70572 1.00000
F4 F 0.46767 0.36399 0.28874 1.00000
F5 F 0.86830 0.79413 0.46723 1.00000
F6 F 0.68485 0.35896 0.10307 1.00000
F7 F 0.26423 0.41710 0.45553 1.00000
F8 F 0.63601 0.53233 0.21126 1.00000
F9 F 0.36194 0.96510 0.29540 1.00000
F10 F 0.63463 0.18420 0.54562 1.00000
F11 F 0.13949 0.02645 0.70972 1.00000
F12 F 0.63806 0.03490 0.70460 1.00000
F13 F 0.53649 0.92066 0.60997 1.00000
F14 F 0.03490 0.63806 0.20460 1.00000
F15 F 0.13170 0.20587 0.53277 1.00000
F16 F 0.53233 0.63601 0.71126 1.00000
F17 F 0.20587 0.13170 0.03277 1.00000
F18 F 0.66575 0.70188 0.35977 1.00000
F19 F 0.33425 0.29812 0.64023 1.00000
F20 F 0.63389 0.13492 0.20572 1.00000
F21 F 0.90482 0.54624 0.64947 1.00000
F22 F 0.72800 0.30809 0.64172 1.00000
F23 F 0.81580 0.36537 0.95438 1.00000
F24 F 0.09518 0.45376 0.35053 1.00000
F25 F 0.35896 0.68485 0.60307 1.00000
F26 F 0.93556 0.93258 0.60969 1.00000
F27 F 0.64104 0.31515 0.39693 1.00000
F28 F 0.41710 0.26423 0.95553 1.00000
F29 F 0.73577 0.58290 0.54447 1.00000
F30 F 0.54624 0.90482 0.14947 1.00000
F31 F 0.86508 0.36611 0.29428 1.00000
F32 F 0.92066 0.53649 0.10997 1.00000
F33 F 0.13238 0.59226 0.54591 1.00000
F34 F 0.96510 0.36194 0.79540 1.00000
F35 F 0.70188 0.66575 0.85977 1.00000
F36 F 0.97355 0.86051 0.79028 1.00000
F37 F 0.02645 0.13949 0.20972 1.00000
F38 F 0.27200 0.69191 0.35828 1.00000
F39 F 0.86051 0.97355 0.29028 1.00000
F40 F 0.31515 0.64104 0.89693 1.00000
F41 F 0.40774 0.86762 0.95409 1.00000
F42 F 0.06444 0.06742 0.39031 1.00000
F43 F 0.36537 0.81580 0.45438 1.00000
F44 F 0.69191 0.27200 0.85828 1.00000
F45 F 0.93258 0.93556 0.10969 1.00000
F46 F 0.36611 0.86508 0.79428 1.00000
F47 F 0.58290 0.73577 0.04447 1.00000
F48 F 0.45376 0.09518 0.85053 1.00000
F49 F 0.59226 0.13238 0.04591 1.00000
F50 F 0.86762 0.40774 0.45409 1.00000
F51 F 0.29812 0.33425 0.14023 1.00000
F52 F 0.79413 0.86830 0.96723 1.00000
F53 F 0.07934 0.46351 0.89003 1.00000
F54 F 0.46351 0.07934 0.39003 1.00000
F55 F 0.06742 0.06444 0.89031 1.00000
F56 F 0.18420 0.63463 0.04562 1.00000
