MnCu3

Traditional Materials TRA

MP-ID: mp-974747 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

MnCu3

MP-ID

mp-974747

Elements

Sites

Density

8.2270

g/cm³

Volume

99.13

Å³

Cell a

5.1960

Cell b

5.1960

Cell c

4.2400

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 8)

2θ	d (Å)	I	hkl
40.08	2.2499	24.7	(2,0,-2,0)
42.65	2.1200	27.4	(0,0,0,2)
45.65	1.9874	100.0	(2,0,-2,1)
59.95	1.5429	13.8	(2,0,-2,2)
72.81	1.2990	14.7	(4,-2,-2,0)
80.21	1.1968	16.5	(2,0,-2,3)
86.52	1.1250	2.3	(4,0,-4,0)
88.22	1.1076	17.3	(4,-2,-2,2)

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Energy Properties

Formation Energy/atom

0.09275

eV/atom

Energy/atom

-11.71318

eV/atom

Energy above Hull

0.0928

eV/atom

Uncorrected Energy

-5.2722

eV/atom

Volume/atom

12.39

Å³

c/a Ratio

0.8160

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.5945

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.076610

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cu · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.870

Family

Cu-based Alloy

Matrix Element

Cu · 0.750

Related Tasks

Related computation task IDs (5)

aaadoeyo aaadvuyn aaadygfc aaaepypn aaafibwl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-974747

Reference Citation

The crystal structure and related material properties of MnCu3 were obtained from the Materials Project database (MP-ID: mp-974747, 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…

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Raw CIF Data

# generated using pymatgen
data_MnCu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.19595026
_cell_length_b   5.19595026
_cell_length_c   4.23996000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000334
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnCu3
_chemical_formula_sum   'Mn2 Cu6'
_cell_volume   99.13393537
_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
  Mn  Mn0  1  0.66666700  0.33333300  0.25000000  1.0
  Mn  Mn1  1  0.33333300  0.66666700  0.75000000  1.0
  Cu  Cu2  1  0.83407300  0.66814600  0.75000000  1.0
  Cu  Cu3  1  0.83407300  0.16592700  0.75000000  1.0
  Cu  Cu4  1  0.16592700  0.33185400  0.25000000  1.0
  Cu  Cu5  1  0.66814600  0.83407300  0.25000000  1.0
  Cu  Cu6  1  0.16592700  0.83407300  0.25000000  1.0
  Cu  Cu7  1  0.33185400  0.16592700  0.75000000  1.0

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