Basic Information
Formula
ZrMn2
MP-ID
mp-1014
Elements
2
Sites
12
Density
6.4802
g/cm³
Volume
206.13
ų
Cell a
5.2580
Å
Cell b
5.2580
Å
Cell c
8.6090
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
No
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 |
|---|---|---|---|
| 20.63 | 4.3045 | 3.8 | (0,0,0,2) |
| 22.08 | 4.0253 | 1.2 | (0,1,-1,-1) |
| 22.08 | 4.0252 | 1.2 | (0,1,-1,1) |
| 22.08 | 4.0252 | 1.2 | (1,0,-1,-1) |
| 22.08 | 4.0252 | 1.2 | (1,0,-1,1) |
| 22.08 | 4.0252 | 1.2 | (1,-1,0,-1) |
| 22.08 | 4.0252 | 1.2 | (1,-1,0,1) |
| 28.54 | 3.1281 | 6.4 | (0,1,-1,-2) |
| 28.54 | 3.1281 | 6.5 | (1,0,-1,-2) |
| 28.54 | 3.1281 | 6.5 | (0,1,-1,2) |
| 28.54 | 3.1281 | 6.4 | (1,0,-1,2) |
| 28.54 | 3.1281 | 6.4 | (1,-1,0,-2) |
| 28.54 | 3.1281 | 6.5 | (1,-1,0,2) |
| 34.10 | 2.6291 | 92.0 | (1,1,-2,0) |
| 34.10 | 2.6290 | 92.0 | (1,-2,1,0) |
| 34.10 | 2.6290 | 92.0 | (2,-1,-1,0) |
| 37.03 | 2.4278 | 81.1 | (0,1,-1,-3) |
| 37.03 | 2.4278 | 81.1 | (1,0,-1,-3) |
| 37.03 | 2.4278 | 81.1 | (0,1,-1,3) |
| 37.03 | 2.4278 | 81.1 | (1,0,-1,3) |
| 37.03 | 2.4278 | 81.1 | (1,-1,0,-3) |
| 37.03 | 2.4278 | 81.1 | (1,-1,0,3) |
| 39.58 | 2.2768 | 25.5 | (0,2,-2,0) |
| 39.58 | 2.2768 | 25.5 | (2,0,-2,0) |
Energy Properties
Formation Energy/atom
-0.18506
eV/atom
Energy/atom
-9.14231
eV/atom
Energy above Hull
0.0024
eV/atom
Uncorrected Energy
-17.5419
eV/atom
Volume/atom
17.18
ų
c/a Ratio
1.6373
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
19.8658
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.096380
μB/ų
Elastic Properties
KVRH
157.977
GPa
GVRH
43.710
GPa
Young's Modulus E
120.057
GPa
Poisson Ratio ν
0.373
Pugh Ratio K/G
3.614
Vickers Hardness Est.
1.054
GPa
Ductility
Brittle
Anisotropy
1.840
Lame λ
128.837
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mn · 0.667
Element Family
3d-TM
Solute Fraction
0.333
Interstitial Fraction
0.000
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
1.8400
Homogeneous Poisson ν
0.3730
Debye Temperature
337.9
K
Sound Velocity
2,929.3
m/s
Homogeneity
0.3730
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1014
Reference Citation
The crystal structure and related material properties of ZrMn2 were obtained from the Materials Project database (MP-ID: mp-1014, 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
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Raw CIF Data
# generated using pymatgen
data_ZrMn2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25801079
_cell_length_b 5.25802430
_cell_length_c 8.60894660
_cell_angle_alpha 90.00002773
_cell_angle_beta 90.00009987
_cell_angle_gamma 119.99838077
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrMn2
_chemical_formula_sum 'Zr4 Mn8'
_cell_volume 206.12553385
_cell_formula_units_Z 4
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 0.33333229 0.66666865 0.06151650 1.0
Zr Zr1 1 0.66666686 0.33333021 0.56152599 1.0
Zr Zr2 1 0.66666771 0.33333135 0.93848350 1.0
Zr Zr3 1 0.33333314 0.66666979 0.43847401 1.0
Mn Mn4 1 -0.00000000 0.00000000 0.50000000 1.0
Mn Mn5 1 -0.00000000 0.00000000 -0.00000000 1.0
Mn Mn6 1 0.16639692 0.33278213 0.75003738 1.0
Mn Mn7 1 0.83360830 0.16638543 0.24996160 1.0
Mn Mn8 1 0.83360308 0.66721787 0.24996262 1.0
Mn Mn9 1 0.16639170 0.83361457 0.75003840 1.0
Mn Mn10 1 0.66722322 0.83360711 0.75003881 1.0
Mn Mn11 1 0.33277678 0.16639289 0.24996119 1.0
