Basic Information
Formula
Zr3(Mn2Si3)2
MP-ID
mp-31310
Elements
3
Sites
104
Density
5.8827
g/cm³
Volume
1,494.78
ų
Cell a
17.1343
Å
Cell b
17.1343
Å
Cell c
5.0915
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4_2/mbc
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tP
Stability
No
Packing Fraction
-
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 |
|---|---|---|---|
| 10.33 | 8.5671 | 4.4 | (2,0,0) |
| 14.62 | 6.0579 | 4.4 | (2,2,0) |
| 16.36 | 5.4183 | 2.3 | (3,1,0) |
| 21.38 | 4.1557 | 1.6 | (4,1,0) |
| 22.01 | 4.0386 | 1.0 | (3,3,0) |
| 23.22 | 3.8313 | 3.7 | (4,2,0) |
| 23.98 | 3.7104 | 3.6 | (3,1,1) |
| 25.64 | 3.4741 | 3.0 | (3,2,1) |
| 26.00 | 3.4269 | 2.2 | (4,3,0) |
| 27.21 | 3.2778 | 2.5 | (4,0,1) |
| 27.71 | 3.2194 | 4.0 | (4,1,1) |
| 28.04 | 3.1818 | 9.4 | (5,2,0) |
| 29.17 | 3.0614 | 17.3 | (4,2,1) |
| 30.42 | 2.9385 | 2.8 | (5,3,0) |
| 31.47 | 2.8429 | 12.5 | (4,3,1) |
| 31.91 | 2.8046 | 13.4 | (5,1,1) |
| 35.25 | 2.5458 | 16.6 | (0,0,2) |
| 36.05 | 2.4914 | 1.8 | (1,1,2) |
| 36.45 | 2.4648 | 17.0 | (6,1,1) |
| 36.83 | 2.4403 | 1.8 | (2,0,2) |
| 37.10 | 2.4232 | 3.1 | (7,1,0) |
| 37.22 | 2.4159 | 5.2 | (2,1,2) |
| 37.61 | 2.3917 | 2.7 | (6,2,1) |
| 38.24 | 2.3536 | 17.9 | (7,2,0) |
Energy Properties
Formation Energy/atom
-0.62776
eV/atom
Energy/atom
-7.92338
eV/atom
Energy above Hull
0.0041
eV/atom
Uncorrected Energy
-7.9561
eV/atom
Volume/atom
14.37
ų
c/a Ratio
0.2972
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
48.2812
μB
Mag. Ordering
FM
Mag. Sites
32
Magnetization/Volume
0.032300
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Si · 0.462
Element Family
N/A
Solute Fraction
0.538
Interstitial Fraction
0.462
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.486
Family
Si-rich Multi-Component
Matrix Element
Si · 0.462
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-31310
Reference Citation
The crystal structure and related material properties of Zr3(Mn2Si3)2 were obtained from the Materials Project database (MP-ID: mp-31310, 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_Zr3(Mn2Si3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 17.13424800
_cell_length_b 17.13424800
_cell_length_c 5.09150600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr3(Mn2Si3)2
_chemical_formula_sum 'Zr24 Mn32 Si48'
_cell_volume 1494.77682871
_cell_formula_units_Z 8
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 0.10187700 0.20416800 0.00000000 1.0
Zr Zr1 1 0.20416800 0.89812300 0.50000000 1.0
Zr Zr2 1 0.79583200 0.10187700 0.50000000 1.0
Zr Zr3 1 0.89812300 0.79583200 0.00000000 1.0
Zr Zr4 1 0.39812300 0.70416800 0.00000000 1.0
Zr Zr5 1 0.60187700 0.29583200 0.00000000 1.0
Zr Zr6 1 0.70416800 0.60187700 0.50000000 1.0
Zr Zr7 1 0.29583200 0.39812300 0.50000000 1.0
Zr Zr8 1 0.29886800 0.28245500 0.00000000 1.0
Zr Zr9 1 0.28245500 0.70113200 0.50000000 1.0
Zr Zr10 1 0.71754500 0.29886800 0.50000000 1.0
Zr Zr11 1 0.70113200 0.71754500 0.00000000 1.0
Zr Zr12 1 0.20113200 0.78245500 0.00000000 1.0
Zr Zr13 1 0.79886800 0.21754500 0.00000000 1.0
Zr Zr14 1 0.78245500 0.79886800 0.50000000 1.0
Zr Zr15 1 0.21754500 0.20113200 0.50000000 1.0
Zr Zr16 1 0.20981800 0.47398800 0.00000000 1.0
Zr Zr17 1 0.47398800 0.79018200 0.50000000 1.0
Zr Zr18 1 0.52601200 0.20981800 0.50000000 1.0
Zr Zr19 1 0.79018200 0.52601200 0.00000000 1.0
Zr Zr20 1 0.29018200 0.97398800 0.00000000 1.0
Zr Zr21 1 0.70981800 0.02601200 0.00000000 1.0
Zr Zr22 1 0.97398800 0.70981800 0.50000000 1.0
Zr Zr23 1 0.02601200 0.29018200 0.50000000 1.0
Mn Mn24 1 0.15403100 0.05193100 0.25112800 1.0
Mn Mn25 1 0.05193100 0.84596900 0.75112800 1.0
Mn Mn26 1 0.94806900 0.15403100 0.75112800 1.0
Mn Mn27 1 0.84596900 0.94806900 0.25112800 1.0
Mn Mn28 1 0.34596900 0.55193100 0.74887200 1.0
Mn Mn29 1 0.65403100 0.44806900 0.74887200 1.0
Mn Mn30 1 0.55193100 0.65403100 0.24887200 1.0
Mn Mn31 1 0.44806900 0.34596900 0.24887200 1.0
Mn Mn32 1 0.84596900 0.94806900 0.74887200 1.0
Mn Mn33 1 0.94806900 0.15403100 0.24887200 1.0
Mn Mn34 1 0.05193100 0.84596900 0.24887200 1.0
Mn Mn35 1 0.15403100 0.05193100 0.74887200 1.0
Mn Mn36 1 0.65403100 0.44806900 0.25112800 1.0
Mn Mn37 1 0.34596900 0.55193100 0.25112800 1.0
Mn Mn38 1 0.44806900 0.34596900 0.75112800 1.0
Mn Mn39 1 0.55193100 0.65403100 0.75112800 1.0
Mn Mn40 1 0.04408300 0.38502700 0.00000000 1.0
Mn Mn41 1 0.38502700 0.95591700 0.50000000 1.0
Mn Mn42 1 0.61497300 0.04408300 0.50000000 1.0
Mn Mn43 1 0.95591700 0.61497300 0.00000000 1.0
Mn Mn44 1 0.45591700 0.88502700 0.00000000 1.0
Mn Mn45 1 0.54408300 0.11497300 0.00000000 1.0
Mn Mn46 1 0.88502700 0.54408300 0.50000000 1.0
Mn Mn47 1 0.11497300 0.45591700 0.50000000 1.0
Mn Mn48 1 0.12622500 0.62622500 0.25000000 1.0
Mn Mn49 1 0.62622500 0.87377500 0.75000000 1.0
Mn Mn50 1 0.37377500 0.12622500 0.75000000 1.0
Mn Mn51 1 0.87377500 0.37377500 0.25000000 1.0
Mn Mn52 1 0.87377500 0.37377500 0.75000000 1.0
Mn Mn53 1 0.37377500 0.12622500 0.25000000 1.0
Mn Mn54 1 0.62622500 0.87377500 0.25000000 1.0
Mn Mn55 1 0.12622500 0.62622500 0.75000000 1.0
Si Si56 1 0.43511100 0.02359900 0.00000000 1.0
Si Si57 1 0.02359900 0.56488900 0.50000000 1.0
Si Si58 1 0.97640100 0.43511100 0.50000000 1.0
Si Si59 1 0.56488900 0.97640100 0.00000000 1.0
Si Si60 1 0.06488900 0.52359900 0.00000000 1.0
Si Si61 1 0.93511100 0.47640100 0.00000000 1.0
Si Si62 1 0.52359900 0.93511100 0.50000000 1.0
Si Si63 1 0.47640100 0.06488900 0.50000000 1.0
Si Si64 1 0.03099800 0.06192400 0.00000000 1.0
Si Si65 1 0.06192400 0.96900200 0.50000000 1.0
Si Si66 1 0.93807600 0.03099800 0.50000000 1.0
Si Si67 1 0.96900200 0.93807600 0.00000000 1.0
Si Si68 1 0.46900200 0.56192400 0.00000000 1.0
Si Si69 1 0.53099800 0.43807600 0.00000000 1.0
Si Si70 1 0.56192400 0.53099800 0.50000000 1.0
Si Si71 1 0.43807600 0.46900200 0.50000000 1.0
Si Si72 1 0.24778100 0.13002100 0.00000000 1.0
Si Si73 1 0.13002100 0.75221900 0.50000000 1.0
Si Si74 1 0.86997900 0.24778100 0.50000000 1.0
Si Si75 1 0.75221900 0.86997900 0.00000000 1.0
Si Si76 1 0.25221900 0.63002100 0.00000000 1.0
Si Si77 1 0.74778100 0.36997900 0.00000000 1.0
Si Si78 1 0.63002100 0.74778100 0.50000000 1.0
Si Si79 1 0.36997900 0.25221900 0.50000000 1.0
Si Si80 1 0.45209500 0.22481900 0.00000000 1.0
Si Si81 1 0.22481900 0.54790500 0.50000000 1.0
Si Si82 1 0.77518100 0.45209500 0.50000000 1.0
Si Si83 1 0.54790500 0.77518100 0.00000000 1.0
Si Si84 1 0.04790500 0.72481900 0.00000000 1.0
Si Si85 1 0.95209500 0.27518100 0.00000000 1.0
Si Si86 1 0.72481900 0.95209500 0.50000000 1.0
Si Si87 1 0.27518100 0.04790500 0.50000000 1.0
Si Si88 1 0.36382400 0.43210700 0.00000000 1.0
Si Si89 1 0.43210700 0.63617600 0.50000000 1.0
Si Si90 1 0.56789300 0.36382400 0.50000000 1.0
Si Si91 1 0.63617600 0.56789300 0.00000000 1.0
Si Si92 1 0.13617600 0.93210700 0.00000000 1.0
Si Si93 1 0.86382400 0.06789300 0.00000000 1.0
Si Si94 1 0.93210700 0.86382400 0.50000000 1.0
Si Si95 1 0.06789300 0.13617600 0.50000000 1.0
Si Si96 1 0.66166600 0.16166600 0.25000000 1.0
Si Si97 1 0.16166600 0.33833400 0.75000000 1.0
Si Si98 1 0.83833400 0.66166600 0.75000000 1.0
Si Si99 1 0.33833400 0.83833400 0.25000000 1.0
Si Si100 1 0.33833400 0.83833400 0.75000000 1.0
Si Si101 1 0.83833400 0.66166600 0.25000000 1.0
Si Si102 1 0.16166600 0.33833400 0.25000000 1.0
Si Si103 1 0.66166600 0.16166600 0.75000000 1.0
