Mn9Au31

Traditional Materials TRA

MP-ID: mp-30411 · Space group: P4/m (#83)

Materials Project API

Basic Information

Formula

Mn9Au31

MP-ID

mp-30411

Elements

Sites

Density

16.2809

g/cm³

Volume

673.19

Å³

Cell a

12.9363

Cell b

12.9363

Cell c

4.0227

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/m

Point Group

4/m

Crystal System

Tetragonal

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 17)

2θ	d (Å)	I	hkl
20.60	4.3121	3.2	(3,0,0)
21.72	4.0908	1.9	(3,1,0)
24.17	3.6824	2.9	(1,1,1)
24.82	3.5879	3.6	(3,2,0)
27.00	3.3028	4.9	(2,1,1)
29.29	3.0491	1.1	(3,3,0)
36.31	2.4740	2.1	(4,1,1)
38.33	2.3485	100.0	(4,2,1)
44.28	2.0454	33.2	(6,2,0)
45.07	2.0114	15.9	(0,0,2)
52.13	1.7545	1.1	(3,2,2)
54.65	1.6793	1.1	(7,0,1)
64.42	1.4463	10.9	(8,4,0)
65.03	1.4341	21.3	(6,2,2)
77.51	1.2315	25.9	(8,6,1)
78.65	1.2166	12.7	(4,2,3)
82.07	1.1743	11.4	(8,4,2)

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Energy Properties

Formation Energy/atom

-0.23823

eV/atom

Energy/atom

-42.74533

eV/atom

Energy above Hull

0.0233

eV/atom

Uncorrected Energy

-4.6606

eV/atom

Volume/atom

16.83

Å³

c/a Ratio

0.3110

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

38.3528

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.056970

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Au · 0.775

Element Family

N/A

Solute Fraction

0.225

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.872

Family

Binary Alloy

Matrix Element

Au · 0.775

Related Tasks

Related computation task IDs (2)

aaacbosp aaaecids

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-30411

Reference Citation

The crystal structure and related material properties of Mn9Au31 were obtained from the Materials Project database (MP-ID: mp-30411, 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_Mn9Au31
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.93632500
_cell_length_b   12.93632500
_cell_length_c   4.02270700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn9Au31
_chemical_formula_sum   'Mn9 Au31'
_cell_volume   673.19400051
_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  0.64970300  0.94965300  0.50000000  1.0
  Mn  Mn1  1  0.94965300  0.35029700  0.50000000  1.0
  Mn  Mn2  1  0.05034700  0.64970300  0.50000000  1.0
  Mn  Mn3  1  0.35029700  0.05034700  0.50000000  1.0
  Mn  Mn4  1  0.70236100  0.60198200  0.00000000  1.0
  Mn  Mn5  1  0.60198200  0.29763900  0.00000000  1.0
  Mn  Mn6  1  0.39801800  0.70236100  0.00000000  1.0
  Mn  Mn7  1  0.29763900  0.39801800  0.00000000  1.0
  Mn  Mn8  1  0.00000000  0.00000000  0.00000000  1.0
  Au  Au9  1  0.69732800  0.09856400  0.00000000  1.0
  Au  Au10  1  0.90143600  0.69732800  0.00000000  1.0
  Au  Au11  1  0.40024700  0.19976500  0.00000000  1.0
  Au  Au12  1  0.19976500  0.59975300  0.00000000  1.0
  Au  Au13  1  0.80023500  0.40024700  0.00000000  1.0
  Au  Au14  1  0.59975300  0.80023500  0.00000000  1.0
  Au  Au15  1  0.04630900  0.14833700  0.50000000  1.0
  Au  Au16  1  0.14833700  0.95369100  0.50000000  1.0
  Au  Au17  1  0.85166300  0.04630900  0.50000000  1.0
  Au  Au18  1  0.95369100  0.85166300  0.50000000  1.0
  Au  Au19  1  0.25382400  0.25257600  0.50000000  1.0
  Au  Au20  1  0.25257600  0.74617600  0.50000000  1.0
  Au  Au21  1  0.74742400  0.25382400  0.50000000  1.0
  Au  Au22  1  0.74617600  0.74742400  0.50000000  1.0
  Au  Au23  1  0.15012700  0.44977500  0.50000000  1.0
  Au  Au24  1  0.44977500  0.84987300  0.50000000  1.0
  Au  Au25  1  0.55022500  0.15012700  0.50000000  1.0
  Au  Au26  1  0.84987300  0.55022500  0.50000000  1.0
  Au  Au27  1  0.45303900  0.35024500  0.50000000  1.0
  Au  Au28  1  0.35024500  0.54696100  0.50000000  1.0
  Au  Au29  1  0.64975500  0.45303900  0.50000000  1.0
  Au  Au30  1  0.54696100  0.64975500  0.50000000  1.0
  Au  Au31  1  0.30267200  0.90143600  0.00000000  1.0
  Au  Au32  1  0.09856400  0.30267200  0.00000000  1.0
  Au  Au33  1  0.79710700  0.90228400  0.00000000  1.0
  Au  Au34  1  0.90228400  0.20289300  0.00000000  1.0
  Au  Au35  1  0.09771600  0.79710700  0.00000000  1.0
  Au  Au36  1  0.20289300  0.09771600  0.00000000  1.0
  Au  Au37  1  0.00000000  0.50000000  0.00000000  1.0
  Au  Au38  1  0.50000000  0.00000000  0.00000000  1.0
  Au  Au39  1  0.50000000  0.50000000  0.00000000  1.0

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