Basic Information
Formula
Zr9CoMo4
MP-ID
mp-1005986
Elements
3
Sites
28
Density
7.3992
g/cm³
Volume
567.20
ų
Cell a
8.8069
Å
Cell b
8.8069
Å
Cell c
8.4443
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
Yes
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 11.60 | 7.6270 | 14.5 | (1,0,-1,0) |
| 21.04 | 4.2221 | 1.9 | (0,0,0,2) |
| 25.63 | 3.4755 | 1.8 | (2,0,-2,1) |
| 31.02 | 2.8827 | 11.6 | (3,-1,-2,0) |
| 31.62 | 2.8300 | 11.7 | (2,0,-2,2) |
| 32.83 | 2.7281 | 2.6 | (3,-1,-2,1) |
| 33.95 | 2.6407 | 20.1 | (1,0,-1,3) |
| 35.30 | 2.5423 | 14.3 | (3,0,-3,0) |
| 36.92 | 2.4344 | 73.5 | (3,0,-3,1) |
| 37.79 | 2.3807 | 100.0 | (3,-1,-2,2) |
| 39.80 | 2.2647 | 45.1 | (2,0,-2,3) |
| 40.99 | 2.2017 | 19.8 | (4,-2,-2,0) |
| 41.46 | 2.1780 | 2.3 | (3,0,-3,2) |
| 42.84 | 2.1111 | 13.1 | (0,0,0,4) |
| 44.14 | 2.0520 | 6.1 | (4,-1,-3,1) |
| 44.53 | 2.0346 | 1.9 | (1,0,-1,4) |
| 45.01 | 2.0139 | 1.2 | (3,-1,-2,3) |
| 46.52 | 1.9522 | 2.7 | (4,-2,-2,2) |
| 47.78 | 1.9036 | 1.1 | (2,-1,-1,4) |
| 48.24 | 1.8867 | 1.3 | (3,0,-3,3) |
| 49.34 | 1.8470 | 2.8 | (2,0,-2,4) |
| 52.28 | 1.7498 | 1.1 | (5,-2,-3,0) |
| 52.67 | 1.7378 | 2.2 | (4,0,-4,2) |
| 54.24 | 1.6910 | 3.7 | (4,-1,-3,3) |
Energy Properties
Formation Energy/atom
-0.12511
eV/atom
Energy/atom
-9.22835
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-9.2284
eV/atom
Volume/atom
20.26
ų
c/a Ratio
0.9588
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0006
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Zr · 0.643
Element Family
N/A
Solute Fraction
0.357
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.794
Family
Zr-based Alloy
Matrix Element
Zr · 0.643
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1005986
Reference Citation
The crystal structure and related material properties of Zr9CoMo4 were obtained from the Materials Project database (MP-ID: mp-1005986, database version v2026.04.13).
Literature Citation
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
3D Crystal Structure Rendering
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_Zr9CoMo4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.80690212
_cell_length_b 8.80690212
_cell_length_c 8.44427900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000091
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr9CoMo4
_chemical_formula_sum 'Zr18 Co2 Mo8'
_cell_volume 567.20433455
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr Zr0 1 0.54245700 0.08491400 0.25000000 1.0
Zr Zr1 1 0.45754300 0.91508600 0.75000000 1.0
Zr Zr2 1 0.91508600 0.45754300 0.25000000 1.0
Zr Zr3 1 0.54245700 0.45754300 0.25000000 1.0
Zr Zr4 1 0.45754300 0.54245700 0.75000000 1.0
Zr Zr5 1 0.08491400 0.54245700 0.75000000 1.0
Zr Zr6 1 0.20094000 0.40187900 0.05777700 1.0
Zr Zr7 1 0.79906000 0.59812100 0.55777700 1.0
Zr Zr8 1 0.59812100 0.79906000 0.05777700 1.0
Zr Zr9 1 0.20094000 0.79906000 0.05777700 1.0
Zr Zr10 1 0.79906000 0.20094000 0.55777700 1.0
Zr Zr11 1 0.40187900 0.20094000 0.55777700 1.0
Zr Zr12 1 0.79906000 0.59812100 0.94222300 1.0
Zr Zr13 1 0.79906000 0.20094000 0.94222300 1.0
Zr Zr14 1 0.40187900 0.20094000 0.94222300 1.0
Zr Zr15 1 0.59812100 0.79906000 0.44222300 1.0
Zr Zr16 1 0.20094000 0.79906000 0.44222300 1.0
Zr Zr17 1 0.20094000 0.40187900 0.44222300 1.0
Co Co18 1 0.33333300 0.66666700 0.25000000 1.0
Co Co19 1 0.66666700 0.33333300 0.75000000 1.0
Mo Mo20 1 0.00000000 0.00000000 0.00000000 1.0
Mo Mo21 1 0.00000000 0.00000000 0.50000000 1.0
Mo Mo22 1 0.88952200 0.77904500 0.25000000 1.0
Mo Mo23 1 0.11047800 0.22095500 0.75000000 1.0
Mo Mo24 1 0.22095500 0.11047800 0.25000000 1.0
Mo Mo25 1 0.88952200 0.11047800 0.25000000 1.0
Mo Mo26 1 0.11047800 0.88952200 0.75000000 1.0
Mo Mo27 1 0.77904500 0.88952200 0.75000000 1.0
