Mn3Bi

Traditional Materials TRA

MP-ID: mp-669332 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Mn3Bi

MP-ID

mp-669332

Elements

Sites

Density

7.9688

g/cm³

Volume

311.56

Å³

Cell a

10.8265

Cell b

10.8265

Cell c

10.8265

α Angle

119.10

β Angle

119.10

γ Angle

119.10

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Packing Fraction

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
9.48	9.3333	1.4	(1,0,-1)
16.45	5.3886	2.2	(2,-1,-1)
19.02	4.6667	95.4	(2,0,-2)
25.25	3.5277	1.0	(3,-1,-2)
29.36	3.0421	1.1	(1,0,0)
30.92	2.8924	35.2	(1,1,-1)
33.25	2.6943	30.5	(4,-2,-2)
35.22	2.5485	2.0	(2,-1,-2)
35.22	2.5485	1.0	(2,1,-2)
36.55	2.4585	35.8	(1,1,-3)
36.55	2.4585	71.5	(3,-1,-1)
38.59	2.3333	100.0	(4,0,-4)
40.32	2.2367	4.0	(3,-2,-2)
41.52	2.1751	35.0	(3,1,-3)
44.94	2.0170	3.6	(4,0,-3)
50.24	1.8161	18.5	(5,-1,-3)
51.83	1.7638	17.4	(6,-2,-4)
54.20	1.6924	31.0	(5,-3,-3)
54.76	1.6763	1.1	(6,-1,-5)
57.04	1.6147	1.2	(6,-2,-3)
57.97	1.5910	15.5	(5,1,-5)
59.42	1.5556	4.9	(6,0,-6)
60.01	1.5417	1.5	(1,1,0)
60.91	1.5211	2.4	(0,0,2)

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Energy Properties

Formation Energy/atom

0.62996

eV/atom

Energy/atom

-25.00811

eV/atom

Energy above Hull

0.6300

eV/atom

Uncorrected Energy

-7.2141

eV/atom

Volume/atom

19.47

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

44.8342

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.143900

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mn · 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

0.686

Family

Binary Alloy

Matrix Element

Mn · 0.750

Related Tasks

Related computation task IDs (2)

aaacbqov aaadzbov

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-669332

Reference Citation

The crystal structure and related material properties of Mn3Bi were obtained from the Materials Project database (MP-ID: mp-669332, 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_Mn3Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.82653541
_cell_length_b   10.82653541
_cell_length_c   10.82653561
_cell_angle_alpha   119.10147641
_cell_angle_beta   119.10147641
_cell_angle_gamma   119.10147763
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn3Bi
_chemical_formula_sum   'Mn12 Bi4'
_cell_volume   311.56415403
_cell_formula_units_Z   4
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  0.76764500  0.00000000  0.23235500  1.0
  Mn  Mn1  1  0.37563900  0.37563900  0.62346900  1.0
  Mn  Mn2  1  0.23235500  0.76764500  0.00000000  1.0
  Mn  Mn3  1  0.00000000  0.23235500  0.76764500  1.0
  Mn  Mn4  1  0.76764500  0.23235500  0.00000000  1.0
  Mn  Mn5  1  0.62346900  0.37563900  0.37563900  1.0
  Mn  Mn6  1  0.37563900  0.62346900  0.37563900  1.0
  Mn  Mn7  1  0.62436100  0.37653100  0.62436100  1.0
  Mn  Mn8  1  0.00000000  0.76764500  0.23235500  1.0
  Mn  Mn9  1  0.23235500  0.00000000  0.76764500  1.0
  Mn  Mn10  1  0.37653100  0.62436100  0.62436100  1.0
  Mn  Mn11  1  0.62436100  0.62436100  0.37653100  1.0
  Bi  Bi12  1  0.50000000  0.50000000  0.00000000  1.0
  Bi  Bi13  1  0.00000000  0.00000000  0.00000000  1.0
  Bi  Bi14  1  0.00000000  0.50000000  0.50000000  1.0
  Bi  Bi15  1  0.50000000  0.00000000  0.50000000  1.0

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