Mg5Rh2

传统材料 TRA

MP-ID: mp-30778 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Mg5Rh2

MP-ID

mp-30778

Elements

Sites

Density

4.3077

g/cm³

Volume

504.73

Å³

Cell a

8.5148

Cell b

8.5148

Cell c

8.0385

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
12.00	7.3741	39.1	(1,-1,0,0)
12.00	7.3741	19.5	(1,0,-1,0)
16.31	5.4340	14.1	(1,0,-1,1)
20.87	4.2574	3.6	(2,-1,-1,0)
22.12	4.0192	60.9	(0,0,0,2)
24.14	3.6870	13.0	(2,-2,0,0)
24.14	3.6870	6.5	(2,0,-2,0)
25.24	3.5291	5.6	(1,0,-1,2)
26.60	3.3513	100.0	(2,0,-2,1)
30.59	2.9226	5.0	(2,-1,-1,2)
32.11	2.7871	2.5	(2,-3,1,0)
32.11	2.7871	5.0	(3,-1,-2,0)
32.97	2.7170	4.0	(2,0,-2,2)
36.56	2.4580	3.5	(3,-3,0,0)
36.56	2.4580	1.8	(3,0,-3,0)
38.29	2.3506	55.8	(3,-3,0,1)
38.29	2.3506	27.9	(3,0,-3,1)
39.34	2.2903	27.1	(2,-3,1,2)
39.34	2.2903	54.1	(3,-1,-2,2)
41.67	2.1676	80.8	(2,0,-2,3)
42.47	2.1287	9.4	(2,-4,2,0)
42.47	2.1287	18.8	(4,-2,-2,0)
43.14	2.0970	2.0	(3,0,-3,2)
45.12	2.0096	18.1	(0,0,0,4)

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Energy Properties

Formation Energy/atom

-0.36099

eV/atom

Energy/atom

-3.62970

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-10.2394

eV/atom

Volume/atom

18.03

Å³

c/a Ratio

0.9441

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

112.559

GPa

G_VRH

68.756

GPa

Young's Modulus E

171.374

GPa

Poisson Ratio ν

0.246

Pugh Ratio K/G

1.637

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

-4.492

Lame λ

66.722

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.714

Element Family

N/A

Solute Fraction

0.286

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.887

Family

Mg-based Alloy

Matrix Element

Mg · 0.714

Related Tasks

Related computation task IDs (2)

aaacbplf aaaemoyb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-30778

Reference Citation

The crystal structure and related material properties of Mg5Rh2 were obtained from the Materials Project database (MP-ID: mp-30778, 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_Mg5Rh2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.51484029
_cell_length_b   8.51484177
_cell_length_c   8.03847817
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000607
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg5Rh2
_chemical_formula_sum   'Mg20 Rh8'
_cell_volume   504.72815386
_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
  Mg  Mg0  1  0.00000000  0.00000000  0.00000000  1.0
  Mg  Mg1  1  0.00000000  0.00000000  0.50000000  1.0
  Mg  Mg2  1  0.45971702  0.91943504  0.25000000  1.0
  Mg  Mg3  1  0.54028298  0.45971702  0.75000000  1.0
  Mg  Mg4  1  0.91943504  0.45971702  0.75000000  1.0
  Mg  Mg5  1  0.08056496  0.54028298  0.25000000  1.0
  Mg  Mg6  1  0.45971702  0.54028298  0.25000000  1.0
  Mg  Mg7  1  0.54028298  0.08056496  0.75000000  1.0
  Mg  Mg8  1  0.19170929  0.38341857  0.93630833  1.0
  Mg  Mg9  1  0.80829071  0.19170929  0.43630833  1.0
  Mg  Mg10  1  0.38341857  0.19170929  0.43630833  1.0
  Mg  Mg11  1  0.61658143  0.80829071  0.93630833  1.0
  Mg  Mg12  1  0.19170929  0.80829071  0.93630833  1.0
  Mg  Mg13  1  0.80829071  0.61658143  0.06369167  1.0
  Mg  Mg14  1  0.80829071  0.19170929  0.06369167  1.0
  Mg  Mg15  1  0.80829071  0.61658143  0.43630833  1.0
  Mg  Mg16  1  0.38341857  0.19170929  0.06369167  1.0
  Mg  Mg17  1  0.61658143  0.80829071  0.56369167  1.0
  Mg  Mg18  1  0.19170929  0.38341857  0.56369167  1.0
  Mg  Mg19  1  0.19170929  0.80829071  0.56369167  1.0
  Rh  Rh20  1  0.33333300  0.66666700  0.75000000  1.0
  Rh  Rh21  1  0.66666700  0.33333300  0.25000000  1.0
  Rh  Rh22  1  0.12082046  0.24163893  0.25000000  1.0
  Rh  Rh23  1  0.87917954  0.12082046  0.75000000  1.0
  Rh  Rh24  1  0.24163893  0.12082046  0.75000000  1.0
  Rh  Rh25  1  0.75836107  0.87917954  0.25000000  1.0
  Rh  Rh26  1  0.12082046  0.87917954  0.25000000  1.0
  Rh  Rh27  1  0.87917954  0.75836107  0.75000000  1.0

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