ZrMn2

传统材料 TRA

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

Materials Project API

Basic Information

Formula

ZrMn2

MP-ID

mp-1015

Elements

Sites

Density

6.4843

g/cm³

Volume

411.99

Å³

Cell a

5.2632

Cell b

5.2631

Cell c

17.1740

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

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
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

Å³

c/a Ratio

3.2631

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

39.7608

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.096510

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mn · 0.667

Element Family

N/A

Solute Fraction

0.333

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.865

Family

Binary Alloy

Matrix Element

Mn · 0.667

Related Tasks

Related computation task IDs (3)

aaacbayv aaadryep aaaekudb

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

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   5.26316328
_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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