Ca9ErF20
Alexandria ALEXAlex-ID: agm023909299 · 空间群: P-1 (#2)
基础信息
化学式
Ca9ErF20
Alex-ID
agm023909299
元素数
3
位点数
60
空间群
P-1 (#2)
晶系
triclinic
体积
841.73
ų
晶胞参数 a
7.7990
Å
晶胞参数 b
8.7325
Å
晶胞参数 c
12.9689
Å
α 角
101.78
°
β 角
89.89
°
γ 角
102.96
°
组成
元素组成（原子分数）
组成信息
化学式
Ca9ErF20
Ca
18.00 · 30.0%
Er
2.00 · 3.3%
F
40.00 · 66.7%
能量与稳定性
凸包上方能量
0.0470
eV/atom
形成能
-4.1725
eV/atom
校正后总能量
-352.3376
eV
原始总能量
-352.3376
eV
电子结构
间接带隙
0.0724
eV
直接带隙
0.1257
eV
费米能级态密度
6.5440
总磁矩
1.9373
μB
其他信息
原型 ID
AB9C20_0_spg2
分解产物
ErF3 Er CaF2
计算时间
2025-01-12 02:23:52
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: agm023909299).
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
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样式: Ball & Stick
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原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm023909299
data_agm023909299
_cell_length_a 7.79902
_cell_length_b 8.73253
_cell_length_c 12.96891
_cell_angle_alpha 101.77599
_cell_angle_beta 89.89498
_cell_angle_gamma 102.96397
_cell_volume 841.72714
_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 0.51964 0.58994 0.64973 1.00000
Ca2 Ca 0.02605 0.60495 0.64883 1.00000
Ca3 Ca 0.32384 0.79819 0.45821 1.00000
Ca4 Ca 0.67616 0.20181 0.54179 1.00000
Ca5 Ca 0.62943 0.00069 0.25350 1.00000
Ca6 Ca 0.83440 0.80989 0.45223 1.00000
Ca7 Ca 0.97395 0.39505 0.35117 1.00000
Ca8 Ca 0.92426 0.20246 0.04634 1.00000
Ca9 Ca 0.16560 0.19011 0.54777 1.00000
Ca10 Ca 0.27597 0.60164 0.15247 1.00000
Ca11 Ca 0.22712 0.40489 0.85121 1.00000
Ca12 Ca 0.48036 0.41006 0.35027 1.00000
Ca13 Ca 0.42459 0.19805 0.04823 1.00000
Ca14 Ca 0.57541 0.80195 0.95177 1.00000
Ca15 Ca 0.77288 0.59511 0.14879 1.00000
Ca16 Ca 0.72403 0.39836 0.84753 1.00000
Ca17 Ca 0.07574 0.79754 0.95366 1.00000
Ca18 Ca 0.37057 0.99931 0.74650 1.00000
Er1 Er 0.11797 0.00611 0.25520 1.00000
Er2 Er 0.88203 0.99389 0.74480 1.00000
F1 F 0.79891 0.74817 0.63358 1.00000
F2 F 0.13237 0.94472 0.41458 1.00000
F3 F 0.39880 0.05784 0.57802 1.00000
F4 F 0.31908 0.74458 0.63152 1.00000
F5 F 0.45829 0.34879 0.52204 1.00000
F6 F 0.68092 0.25542 0.36848 1.00000
F7 F 0.60120 0.94216 0.42198 1.00000
F8 F 0.86763 0.05528 0.58542 1.00000
F9 F 0.92119 0.14771 0.21453 1.00000
F10 F 0.96606 0.35718 0.52751 1.00000
F11 F 0.03394 0.64282 0.47249 1.00000
F12 F 0.98778 0.44997 0.17331 1.00000
F13 F 0.21107 0.34796 0.02393 1.00000
F14 F 0.20109 0.25183 0.36642 1.00000
F15 F 0.26536 0.55507 0.32533 1.00000
F16 F 0.33085 0.85627 0.26995 1.00000
F17 F 0.28719 0.65136 0.97813 1.00000
F18 F 0.40057 0.14548 0.22304 1.00000
F19 F 0.54171 0.65121 0.47796 1.00000
F20 F 0.56311 0.74962 0.12643 1.00000
F21 F 0.63809 0.05124 0.07552 1.00000
F22 F 0.51328 0.55305 0.82703 1.00000
F23 F 0.48672 0.44695 0.17297 1.00000
F24 F 0.76463 0.55496 0.32344 1.00000
F25 F 0.71281 0.34864 0.02187 1.00000
F26 F 0.84612 0.84366 0.26582 1.00000
F27 F 0.78893 0.65204 0.97607 1.00000
F28 F 0.86516 0.95313 0.92148 1.00000
F29 F 0.06367 0.75766 0.12923 1.00000
F30 F 0.01222 0.55003 0.82669 1.00000
F31 F 0.13484 0.04687 0.07852 1.00000
F32 F 0.07881 0.85229 0.78547 1.00000
F33 F 0.15388 0.15634 0.73418 1.00000
F34 F 0.36191 0.94876 0.92448 1.00000
F35 F 0.43689 0.25038 0.87357 1.00000
F36 F 0.59943 0.85452 0.77696 1.00000
F37 F 0.66915 0.14373 0.73005 1.00000
F38 F 0.73464 0.44493 0.67467 1.00000
F39 F 0.93633 0.24234 0.87077 1.00000
F40 F 0.23537 0.44504 0.67656 1.00000
