MnCo3

传统材料 TRA

MP-ID: mp-999543 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

MnCo3

MP-ID

mp-999543

Elements

Sites

Density

8.6400

g/cm³

Volume

44.54

Å³

Cell a

3.5481

Cell b

3.5384

Cell c

3.5477

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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

Diffraction Peaks (Top 7)

2θ	d (Å)	I	hkl
44.26	2.0465	100.0	(1,1,1)
51.51	1.7740	15.4	(2,0,0)
51.52	1.7738	15.4	(0,0,2)
51.67	1.7692	15.3	(0,2,0)
75.85	1.2544	8.8	(2,0,2)
75.96	1.2527	8.8	(2,2,0)
75.97	1.2526	8.8	(0,2,2)

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Energy Properties

Formation Energy/atom

0.10299

eV/atom

Energy/atom

-7.53758

eV/atom

Energy above Hull

0.1096

eV/atom

Uncorrected Energy

-13.5160

eV/atom

Volume/atom

11.13

Å³

c/a Ratio

0.9999

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0304

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000680

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Co · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.858

Family

Co-based Alloy

Matrix Element

Co · 0.750

Related Tasks

Related computation task IDs (5)

aaadnrkw aaadwndy aaaelxps aaaettte aaafisoh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-999543

Reference Citation

The crystal structure and related material properties of MnCo3 were obtained from the Materials Project database (MP-ID: mp-999543, 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_MnCo3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.54805830
_cell_length_b   3.53835754
_cell_length_c   3.54764535
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnCo3
_chemical_formula_sum   'Mn1 Co3'
_cell_volume   44.53819990
_cell_formula_units_Z   1
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  0.00000000  0.00000000  -0.00000000  1.0
  Co  Co1  1  0.50000000  0.50000000  0.00000000  1.0
  Co  Co2  1  0.50000000  0.00000000  0.50000000  1.0
  Co  Co3  1  0.00000000  0.50000000  0.50000000  1.0

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