Ba2UCrTe7
Alexandria ALEXAlex-ID: agm005258289 · Space group: Pnma (#62)
Basic Information
Formula
Ba2UCrTe7
Alex-ID
agm005258289
Elements
4
Sites
44
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
1,487.93
ų
Cell a
6.3086
Å
Cell b
12.5872
Å
Cell c
18.7378
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ba2UCrTe7
Ba
8.00 · 18.2%
U
4.00 · 9.1%
Cr
4.00 · 9.1%
Te
28.00 · 63.6%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.8995
eV/atom
Corrected total energy
-226.5743
eV
Raw total energy
-226.5743
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
31.3646
Total magnetisation
17.5146
μB
Additional Information
Prototype ID
ABC2D7_362_spg62
Decomposition
Ba2UCrTe7
Computed at
2024-10-20 01:58:15
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: agm005258289).
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 agm005258289
data_agm005258289
_cell_length_a 6.30862
_cell_length_b 12.58723
_cell_length_c 18.73779
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1487.93096
_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
Ba1 Ba 0.25000 0.32693 0.93901 1.00000
Ba2 Ba 0.25000 0.82693 0.56099 1.00000
Ba3 Ba 0.75000 0.67307 0.06099 1.00000
Ba4 Ba 0.75000 0.17307 0.43901 1.00000
Ba5 Ba 0.25000 0.44511 0.27635 1.00000
Ba6 Ba 0.25000 0.94511 0.22365 1.00000
Ba7 Ba 0.75000 0.55489 0.72365 1.00000
Ba8 Ba 0.75000 0.05489 0.77635 1.00000
U1 U 0.25000 0.29423 0.62241 1.00000
U2 U 0.25000 0.79423 0.87759 1.00000
U3 U 0.75000 0.70577 0.37759 1.00000
U4 U 0.75000 0.20577 0.12241 1.00000
Cr1 Cr 0.00000 0.00000 0.00000 1.00000
Cr2 Cr 0.50000 0.50000 0.50000 1.00000
Cr3 Cr 0.50000 0.00000 0.00000 1.00000
Cr4 Cr 0.00000 0.50000 0.50000 1.00000
Te1 Te 0.00088 0.08492 0.60106 1.00000
Te2 Te 0.49912 0.58492 0.89894 1.00000
Te3 Te 0.50088 0.91508 0.39894 1.00000
Te4 Te 0.99912 0.41508 0.10106 1.00000
Te5 Te 0.99912 0.91508 0.39894 1.00000
Te6 Te 0.50088 0.41508 0.10106 1.00000
Te7 Te 0.49912 0.08492 0.60106 1.00000
Te8 Te 0.00088 0.58492 0.89894 1.00000
Te9 Te 0.00150 0.30852 0.76432 1.00000
Te10 Te 0.49850 0.80852 0.73568 1.00000
Te11 Te 0.50150 0.69148 0.23568 1.00000
Te12 Te 0.99850 0.19148 0.26432 1.00000
Te13 Te 0.99850 0.69148 0.23568 1.00000
Te14 Te 0.50150 0.19148 0.26432 1.00000
Te15 Te 0.49850 0.30852 0.76432 1.00000
Te16 Te 0.00150 0.80852 0.73568 1.00000
Te17 Te 0.25000 0.03925 0.88107 1.00000
Te18 Te 0.25000 0.53925 0.61893 1.00000
Te19 Te 0.75000 0.96075 0.11893 1.00000
Te20 Te 0.75000 0.46075 0.38107 1.00000
Te21 Te 0.25000 0.32784 0.45974 1.00000
Te22 Te 0.25000 0.82784 0.04026 1.00000
Te23 Te 0.75000 0.67216 0.54026 1.00000
Te24 Te 0.75000 0.17216 0.95974 1.00000
Te25 Te 0.25000 0.63945 0.41755 1.00000
Te26 Te 0.25000 0.13945 0.08245 1.00000
Te27 Te 0.75000 0.36055 0.58245 1.00000
Te28 Te 0.75000 0.86055 0.91755 1.00000
