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ZrMn2

Traditional Materials TRA

MP-ID: mp-1015 · Space group: P6_3/mmc (#194)

Basic Information

Formula
ZrMn2
MP-ID
mp-1015
Elements
2
Sites
24
Density
6.4843
g/cm³
Volume
411.99
ų
Cell a
5.2632
Å
Cell b
5.2631
Å
Cell c
17.1740
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
Hexagonal P
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
20.69 4.2935 1.7 (0,0,0,4)
28.56 3.1253 1.5 (1,0,-1,4)
28.56 3.1253 1.5 (1,-1,0,4)
28.56 3.1253 1.5 (0,1,-1,4)
32.64 2.7431 14.6 (1,0,-1,5)
32.64 2.7431 14.6 (1,-1,0,5)
32.64 2.7431 14.6 (0,1,-1,5)
34.07 2.6316 46.5 (2,-1,-1,0)
34.07 2.6316 46.5 (1,1,-2,0)
34.07 2.6316 46.5 (1,-2,1,0)
37.09 2.4240 61.3 (1,0,-1,6)
37.09 2.4240 61.3 (1,-1,0,6)
37.09 2.4240 61.3 (0,1,-1,6)
39.54 2.2790 3.2 (2,0,-2,0)
39.54 2.2790 3.2 (2,-2,0,0)
39.54 2.2790 3.2 (0,2,-2,0)
39.90 2.2592 19.1 (2,0,-2,1)
39.90 2.2592 19.1 (2,-2,0,1)
39.90 2.2592 19.1 (0,2,-2,1)
40.19 2.2437 100.0 (2,-1,-1,4)
40.19 2.2437 100.0 (1,1,-2,4)
40.19 2.2437 100.0 (1,-2,1,4)
40.97 2.2028 50.6 (2,0,-2,2)
40.97 2.2027 50.6 (2,-2,0,2)
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Energy Properties

Formation Energy/atom
-0.18386
eV/atom
Energy/atom
-9.14110
eV/atom
Energy above Hull
0.0036
eV/atom
Uncorrected Energy
-17.5546
eV/atom
Volume/atom
17.17
ų
c/a Ratio
3.2631

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
39.7608
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.096510
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mn · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.865
Family
Binary Alloy
Matrix Element
Mn · 0.667

Related Tasks

Related computation task IDs (3)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1015
Reference Citation

The crystal structure and related material properties of ZrMn2 were obtained from the Materials Project database (MP-ID: mp-1015, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_ZrMn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.26316328
_cell_length_b   5.26309977
_cell_length_c   17.17397082
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99965243
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrMn2
_chemical_formula_sum   'Zr8 Mn16'
_cell_volume   411.99440611
_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  0.00000312  0.00000206  0.09380273  1.0
  Zr  Zr1  1  -0.00000312  -0.00000206  0.59380273  1.0
  Zr  Zr2  1  -0.00000312  -0.00000206  0.90619727  1.0
  Zr  Zr3  1  0.00000312  0.00000206  0.40619727  1.0
  Zr  Zr4  1  0.33333214  0.66666507  0.84408760  1.0
  Zr  Zr5  1  0.66666786  0.33333493  0.34408760  1.0
  Zr  Zr6  1  0.66666786  0.33333493  0.15591240  1.0
  Zr  Zr7  1  0.33333214  0.66666507  0.65591240  1.0
  Mn  Mn8  1  0.33333596  0.66666748  0.12451554  1.0
  Mn  Mn9  1  0.66666404  0.33333252  0.62451554  1.0
  Mn  Mn10  1  0.66666404  0.33333252  0.87548446  1.0
  Mn  Mn11  1  0.33333596  0.66666748  0.37548446  1.0
  Mn  Mn12  1  0.50000000  -0.00000000  -0.00000000  1.0
  Mn  Mn13  1  0.50000000  0.50000000  0.50000000  1.0
  Mn  Mn14  1  -0.00000000  0.50000000  0.50000000  1.0
  Mn  Mn15  1  -0.00000000  0.50000000  -0.00000000  1.0
  Mn  Mn16  1  0.50000000  0.50000000  -0.00000000  1.0
  Mn  Mn17  1  0.50000000  -0.00000000  0.50000000  1.0
  Mn  Mn18  1  0.16658898  0.33317267  0.25000000  1.0
  Mn  Mn19  1  0.83341202  0.16658369  0.75000000  1.0
  Mn  Mn20  1  0.33316689  0.16658344  0.75000000  1.0
  Mn  Mn21  1  0.66683311  0.83341656  0.25000000  1.0
  Mn  Mn22  1  0.16658798  0.83341631  0.25000000  1.0
  Mn  Mn23  1  0.83341102  0.66682733  0.75000000  1.0
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