Zr37Mo15P4
Alexandria ALEXAlex-ID: agm005251797 · Space group: P-3m1 (#164)
Basic Information
Formula
Zr37Mo15P4
Alex-ID
agm005251797
Elements
3
Sites
56
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
1,155.80
ų
Cell a
8.7398
Å
Cell b
8.7399
Å
Cell c
17.4723
Å
α angle
90.00
°
β angle
90.00
°
γ angle
60.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Zr37Mo15P4
Zr
37.00 · 66.1%
Mo
15.00 · 26.8%
P
4.00 · 7.1%
Energy & Stability
Energy above hull
0.0438
eV/atom
Formation energy
-0.2628
eV/atom
Corrected total energy
-515.1015
eV
Raw total energy
-515.1015
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0169
eV
DOS at Fermi level
55.3447
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A4B15C37_0_spg164
Decomposition
ZrMo2 Zr3P Zr
Computed at
2024-10-09 03:48:14
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: agm005251797).
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 agm005251797
data_agm005251797
_cell_length_a 8.73975
_cell_length_b 8.73986
_cell_length_c 17.47235
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00009
_cell_angle_gamma 59.99960
_cell_volume 1155.80230
_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
Zr1 Zr 0.53699 0.92602 0.37672 1.00000
Zr2 Zr 0.53659 0.92682 0.87483 1.00000
Zr3 Zr 0.92601 0.53699 0.37672 1.00000
Zr4 Zr 0.92681 0.53659 0.87483 1.00000
Zr5 Zr 0.53699 0.53699 0.37672 1.00000
Zr6 Zr 0.53659 0.53659 0.87483 1.00000
Zr7 Zr 0.46301 0.07398 0.12328 1.00000
Zr8 Zr 0.46341 0.07318 0.62517 1.00000
Zr9 Zr 0.07399 0.46301 0.12328 1.00000
Zr10 Zr 0.07319 0.46341 0.62517 1.00000
Zr11 Zr 0.46301 0.46301 0.12328 1.00000
Zr12 Zr 0.46341 0.46341 0.62517 1.00000
Zr13 Zr 0.20117 0.59767 0.27374 1.00000
Zr14 Zr 0.19836 0.60328 0.77361 1.00000
Zr15 Zr 0.59768 0.20116 0.27374 1.00000
Zr16 Zr 0.60329 0.19836 0.77361 1.00000
Zr17 Zr 0.20117 0.20117 0.27374 1.00000
Zr18 Zr 0.19836 0.19836 0.77361 1.00000
Zr19 Zr 0.79883 0.40233 0.22626 1.00000
Zr20 Zr 0.80164 0.39672 0.72639 1.00000
Zr21 Zr 0.40232 0.79884 0.22626 1.00000
Zr22 Zr 0.39671 0.80164 0.72639 1.00000
Zr23 Zr 0.79883 0.79883 0.22626 1.00000
Zr24 Zr 0.80164 0.80164 0.72639 1.00000
Zr25 Zr 0.80182 0.39636 0.02328 1.00000
Zr26 Zr 0.80220 0.39560 0.52580 1.00000
Zr27 Zr 0.39635 0.80183 0.02327 1.00000
Zr28 Zr 0.39559 0.80220 0.52580 1.00000
Zr29 Zr 0.80182 0.80182 0.02328 1.00000
Zr30 Zr 0.80220 0.80220 0.52580 1.00000
Zr31 Zr 0.19818 0.60364 0.47672 1.00000
Zr32 Zr 0.19780 0.60440 0.97420 1.00000
Zr33 Zr 0.60365 0.19817 0.47673 1.00000
Zr34 Zr 0.60441 0.19780 0.97420 1.00000
Zr35 Zr 0.19818 0.19818 0.47672 1.00000
Zr36 Zr 0.19780 0.19780 0.97420 1.00000
Zr37 Zr 0.00000 0.00000 0.25000 1.00000
Mo1 Mo 0.88859 0.22284 0.37785 1.00000
Mo2 Mo 0.89107 0.21787 0.87438 1.00000
Mo3 Mo 0.22284 0.88858 0.37785 1.00000
Mo4 Mo 0.21787 0.89107 0.87438 1.00000
Mo5 Mo 0.88859 0.88857 0.37785 1.00000
Mo6 Mo 0.89107 0.89106 0.87438 1.00000
Mo7 Mo 0.11141 0.77716 0.12215 1.00000
Mo8 Mo 0.10893 0.78213 0.62562 1.00000
Mo9 Mo 0.77716 0.11142 0.12215 1.00000
Mo10 Mo 0.78213 0.10893 0.62562 1.00000
Mo11 Mo 0.11141 0.11143 0.12215 1.00000
Mo12 Mo 0.10893 0.10894 0.62562 1.00000
Mo13 Mo 0.00000 0.00000 0.75000 1.00000
Mo14 Mo 1.00000 0.00000 0.99874 1.00000
Mo15 Mo 0.00000 1.00000 0.50126 1.00000
P1 P 0.33333 0.33333 0.37667 1.00000
P2 P 0.33333 0.33333 0.87423 1.00000
P3 P 0.66667 0.66667 0.12333 1.00000
P4 P 0.66667 0.66667 0.62577 1.00000
