Mn2Hg5

Traditional Materials TRA

MP-ID: mp-30720 · Space group: P4/mbm (#127)

Materials Project API

Basic Information

Formula

Mn2Hg5

MP-ID

mp-30720

Elements

Sites

Density

12.2373

g/cm³

Volume

302.01

Å³

Cell a

10.0051

Cell b

10.0051

Cell c

3.0170

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/mbm

Point Group

4/mmm

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 24)

2θ	d (Å)	I	hkl
17.73	5.0026	3.4	(2,0,0)
19.84	4.4744	13.8	(2,1,0)
25.18	3.5374	15.4	(2,2,0)
28.21	3.1639	80.6	(3,1,0)
29.61	3.0170	89.4	(0,0,1)
32.26	2.7749	49.8	(3,2,0)
34.72	2.5835	14.1	(2,0,1)
35.90	2.5015	39.5	(2,1,1)
35.90	2.5013	14.0	(4,0,0)
37.05	2.4266	100.0	(4,1,0)
38.16	2.3582	31.9	(3,3,0)
39.25	2.2955	20.5	(2,2,1)
40.31	2.2372	22.6	(4,2,0)
41.35	2.1834	89.6	(3,1,1)
44.35	2.0424	52.8	(3,2,1)
47.20	1.9256	16.5	(4,0,1)
48.12	1.8909	45.7	(4,1,1)
49.03	1.8580	11.7	(3,3,1)
49.03	1.8579	1.7	(5,2,0)
50.81	1.7970	20.1	(4,2,1)
51.68	1.7687	1.8	(4,4,0)
53.40	1.7159	2.2	(5,3,0)
55.07	1.6676	2.3	(5,0,1)
55.90	1.6449	3.7	(5,1,1)

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Energy Properties

Formation Energy/atom

0.23620

eV/atom

Energy/atom

-39.22176

eV/atom

Energy above Hull

0.2362

eV/atom

Uncorrected Energy

-2.5984

eV/atom

Volume/atom

21.57

Å³

c/a Ratio

0.3015

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

15.4834

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.051270

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Hg · 0.714

Element Family

N/A

Solute Fraction

0.286

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.565

Family

Binary Alloy

Matrix Element

Hg · 0.714

Related Tasks

Related computation task IDs (5)

aaadmyrr aaadteta aaadywbg aaaeudrz aaafcfma

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-30720

Reference Citation

The crystal structure and related material properties of Mn2Hg5 were obtained from the Materials Project database (MP-ID: mp-30720, 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_Mn2Hg5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.00514000
_cell_length_b   10.00514000
_cell_length_c   3.01698600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2Hg5
_chemical_formula_sum   'Mn4 Hg10'
_cell_volume   302.00882587
_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  0.31942200  0.81942200  0.50000000  1.0
  Mn  Mn1  1  0.81942200  0.68057800  0.50000000  1.0
  Mn  Mn2  1  0.18057800  0.31942200  0.50000000  1.0
  Mn  Mn3  1  0.68057800  0.18057800  0.50000000  1.0
  Hg  Hg4  1  0.93577800  0.20332700  0.00000000  1.0
  Hg  Hg5  1  0.79667300  0.93577800  0.00000000  1.0
  Hg  Hg6  1  0.29667300  0.56422200  0.00000000  1.0
  Hg  Hg7  1  0.70332700  0.43577800  0.00000000  1.0
  Hg  Hg8  1  0.56422200  0.70332700  0.00000000  1.0
  Hg  Hg9  1  0.43577800  0.29667300  0.00000000  1.0
  Hg  Hg10  1  0.06422200  0.79667300  0.00000000  1.0
  Hg  Hg11  1  0.20332700  0.06422200  0.00000000  1.0
  Hg  Hg12  1  0.00000000  0.50000000  0.00000000  1.0
  Hg  Hg13  1  0.50000000  0.00000000  0.00000000  1.0

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