Tm4Ge4N7ClO3
Alexandria ALEXAlex-ID: agm011006103 · Space group: P2_12_12_1 (#19)
Basic Information
Formula
Tm4Ge4N7ClO3
Alex-ID
agm011006103
Elements
5
Sites
76
Space group
P2_12_12_1 (#19)
Crystal system
orthorhombic
Volume
1,183.55
ų
Cell a
10.5511
Å
Cell b
10.5566
Å
Cell c
10.6259
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Tm4Ge4N7ClO3
Tm
16.00 · 21.1%
Ge
16.00 · 21.1%
N
28.00 · 36.8%
Cl
4.00 · 5.3%
O
12.00 · 15.8%
Energy & Stability
Energy above hull
0.1535
eV/atom
Formation energy
-1.6142
eV/atom
Corrected total energy
-555.2835
eV
Raw total energy
-546.8559
eV
Electronic Structure
Indirect band gap
2.5442
eV
Direct band gap
2.5656
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0002
μB
Additional Information
Prototype ID
AB3C4D4E7_0_spg19
Decomposition
TmClO TmN Ge3N4 Tm2O3
Computed at
2024-05-30 18:22:58.771988
Citation
Alexandria website
https://alexandria.icams.rub.de/
Attribution
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm011006103).
Reference
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}
}3D Crystal Structure Rendering
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm011006103
data_agm011006103
_cell_length_a 10.55108
_cell_length_b 10.55658
_cell_length_c 10.62594
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1183.55279
_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
Tm1 Tm 0.79634 0.69962 0.05110 1.00000
Tm2 Tm 0.13051 0.12752 0.12026 1.00000
Tm3 Tm 0.20784 0.43689 0.19088 1.00000
Tm4 Tm 0.45478 0.20094 0.19526 1.00000
Tm5 Tm 0.54522 0.70094 0.30474 1.00000
Tm6 Tm 0.79216 0.93689 0.30912 1.00000
Tm7 Tm 0.86949 0.62752 0.37974 1.00000
Tm8 Tm 0.20366 0.19962 0.44890 1.00000
Tm9 Tm 0.70366 0.30038 0.55110 1.00000
Tm10 Tm 0.36949 0.87248 0.62026 1.00000
Tm11 Tm 0.29216 0.56311 0.69088 1.00000
Tm12 Tm 0.04522 0.79906 0.69526 1.00000
Tm13 Tm 0.95478 0.29906 0.80474 1.00000
Tm14 Tm 0.70784 0.06311 0.80912 1.00000
Tm15 Tm 0.63051 0.37248 0.87974 1.00000
Tm16 Tm 0.29634 0.80038 0.94890 1.00000
Ge1 Ge 0.56255 0.93148 0.06783 1.00000
Ge2 Ge 0.75534 0.18588 0.07358 1.00000
Ge3 Ge 0.07734 0.74487 0.18574 1.00000
Ge4 Ge 0.31061 0.92078 0.25084 1.00000
Ge5 Ge 0.68939 0.42078 0.24916 1.00000
Ge6 Ge 0.92266 0.24487 0.31426 1.00000
Ge7 Ge 0.24466 0.68588 0.42642 1.00000
Ge8 Ge 0.43745 0.43148 0.43217 1.00000
Ge9 Ge 0.93745 0.06852 0.56783 1.00000
Ge10 Ge 0.74466 0.81412 0.57358 1.00000
Ge11 Ge 0.42266 0.25513 0.68574 1.00000
Ge12 Ge 0.18939 0.07922 0.75084 1.00000
Ge13 Ge 0.81061 0.57922 0.74916 1.00000
Ge14 Ge 0.57734 0.75513 0.81426 1.00000
Ge15 Ge 0.25534 0.31412 0.92642 1.00000
Ge16 Ge 0.06255 0.56852 0.93217 1.00000
N1 N 0.65109 0.06261 0.01014 1.00000
N2 N 0.29683 0.25485 0.08359 1.00000
N3 N 0.00069 0.66457 0.05652 1.00000
N4 N 0.63656 0.31477 0.12228 1.00000
N5 N 0.43861 0.99329 0.16533 1.00000
N6 N 0.18614 0.87403 0.13185 1.00000
N7 N 0.87492 0.12766 0.19107 1.00000
N8 N 0.12508 0.62766 0.30893 1.00000
N9 N 0.81386 0.37403 0.36815 1.00000
N10 N 0.56139 0.49329 0.33467 1.00000
N11 N 0.36344 0.81477 0.37772 1.00000
N12 N 0.99931 0.16457 0.44348 1.00000
N13 N 0.70317 0.75485 0.41641 1.00000
N14 N 0.34891 0.56261 0.48986 1.00000
N15 N 0.84891 0.93739 0.51014 1.00000
N16 N 0.20317 0.74515 0.58359 1.00000
N17 N 0.49931 0.33543 0.55652 1.00000
N18 N 0.86344 0.68523 0.62228 1.00000
N19 N 0.06139 0.00671 0.66533 1.00000
N20 N 0.31386 0.12597 0.63185 1.00000
N21 N 0.62508 0.87234 0.69107 1.00000
N22 N 0.37492 0.37234 0.80893 1.00000
N23 N 0.68614 0.62597 0.86815 1.00000
N24 N 0.93861 0.50671 0.83467 1.00000
N25 N 0.13656 0.18523 0.87772 1.00000
N26 N 0.50069 0.83543 0.94348 1.00000
N27 N 0.79683 0.24515 0.91641 1.00000
N28 N 0.15109 0.43739 0.98986 1.00000
Cl1 Cl 0.39129 0.60438 0.10098 1.00000
Cl2 Cl 0.60871 0.10438 0.39902 1.00000
Cl3 Cl 0.10871 0.39562 0.60098 1.00000
Cl4 Cl 0.89129 0.89562 0.89902 1.00000
O1 O 0.66548 0.82584 0.16556 1.00000
O2 O 0.76041 0.57406 0.20358 1.00000
O3 O 0.92229 0.79237 0.25409 1.00000
O4 O 0.07771 0.29237 0.24591 1.00000
O5 O 0.23959 0.07406 0.29642 1.00000
O6 O 0.33452 0.32584 0.33444 1.00000
O7 O 0.83452 0.17416 0.66556 1.00000
O8 O 0.73959 0.42594 0.70358 1.00000
O9 O 0.57771 0.20763 0.75409 1.00000
O10 O 0.42229 0.70763 0.74591 1.00000
O11 O 0.26041 0.92594 0.79642 1.00000
O12 O 0.16548 0.67416 0.83444 1.00000
