Mn4As3

Traditional Materials TRA

MP-ID: mp-9305 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Mn4As3

MP-ID

mp-9305

Elements

Sites

Density

7.0347

g/cm³

Volume

209.86

Å³

Cell a

6.7408

Cell b

6.7408

Cell c

9.3996

α Angle

76.65

β Angle

76.65

γ Angle

30.40

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

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
9.69	9.1264	6.0	(0,0,1)
26.18	3.4041	5.0	(1,0,0)
26.70	3.3389	2.8	(1,1,-2)
27.59	3.2330	1.2	(2,2,1)
28.26	3.1580	1.1	(2,2,0)
28.57	3.1242	11.9	(1,0,-1)
29.36	3.0421	21.6	(0,0,3)
29.38	3.0400	1.3	(1,1,3)
30.32	2.9478	21.8	(2,2,2)
31.77	2.8170	15.0	(1,0,2)
32.13	2.7854	3.1	(2,2,-1)
33.03	2.7118	42.2	(2,1,1)
33.09	2.7073	14.9	(2,1,0)
33.85	2.6479	70.0	(1,0,-2)
35.69	2.5155	3.5	(1,1,-3)
35.75	2.5118	11.7	(2,2,3)
35.87	2.5036	14.9	(2,1,2)
36.03	2.4930	7.8	(2,1,-1)
38.39	2.3447	10.4	(1,0,3)
39.50	2.2816	13.6	(0,0,4)
41.05	2.1990	4.3	(1,0,-3)
41.08	2.1973	10.3	(2,1,3)
41.31	2.1855	86.4	(2,1,-2)
42.78	2.1138	54.6	(3,3,2)

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Energy Properties

Formation Energy/atom

-0.17248

eV/atom

Energy/atom

-7.40940

eV/atom

Energy above Hull

0.0547

eV/atom

Uncorrected Energy

-7.4094

eV/atom

Volume/atom

14.99

Å³

c/a Ratio

1.3944

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

21.5529

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.102700

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mn · 0.571

Element Family

N/A

Solute Fraction

0.429

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.702

Family

Binary Alloy

Matrix Element

Mn · 0.571

Related Tasks

Related computation task IDs (5)

aaadnhwg aaadrkom aaaeajlc aaaetwyy aaafjeox

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-9305

Reference Citation

The crystal structure and related material properties of Mn4As3 were obtained from the Materials Project database (MP-ID: mp-9305, 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_Mn4As3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.74080040
_cell_length_b   6.74080040
_cell_length_c   9.39959344
_cell_angle_alpha   76.64625647
_cell_angle_beta   76.64625647
_cell_angle_gamma   30.40146353
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn4As3
_chemical_formula_sum   'Mn8 As6'
_cell_volume   209.85598569
_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  0.78276400  0.78276400  0.16595200  1.0
  Mn  Mn1  1  0.21723600  0.21723600  0.83404800  1.0
  Mn  Mn2  1  0.65694200  0.65694200  0.54976700  1.0
  Mn  Mn3  1  0.34305800  0.34305800  0.45023300  1.0
  Mn  Mn4  1  0.56783900  0.56783900  0.28763600  1.0
  Mn  Mn5  1  0.43216100  0.43216100  0.71236400  1.0
  Mn  Mn6  1  0.00000000  0.00000000  0.50000000  1.0
  Mn  Mn7  1  0.00000000  0.00000000  0.00000000  1.0
  As  As8  1  0.93751900  0.93751900  0.27329300  1.0
  As  As9  1  0.06248100  0.06248100  0.72670700  1.0
  As  As10  1  0.81347900  0.81347900  0.65341600  1.0
  As  As11  1  0.18652100  0.18652100  0.34658400  1.0
  As  As12  1  0.63835300  0.63835300  0.02077000  1.0
  As  As13  1  0.36164700  0.36164700  0.97923000  1.0

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