MgPt5

传统材料 TRA

MP-ID: mp-977056 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

MgPt5

MP-ID

mp-977056

Elements

Sites

Density

18.0369

g/cm³

Volume

92.04

Å³

Cell a

2.7705

Cell b

5.3716

Cell c

6.6768

α Angle

73.97

β Angle

89.88

γ Angle

104.83

Space Group

Point Group

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
13.84	6.3975	25.0	(0,0,1)
17.83	4.9755	14.9	(0,1,0)
19.21	4.6202	16.5	(0,1,1)
25.63	3.4751	14.0	(0,1,-1)
27.89	3.1988	10.1	(0,0,2)
28.53	3.1286	4.4	(0,1,2)
33.56	2.6700	4.9	(1,0,0)
33.59	2.6680	4.4	(1,-1,0)
34.75	2.5816	3.4	(0,2,1)
35.40	2.5356	4.6	(1,0,1)
35.47	2.5311	4.4	(1,-1,-1)
36.10	2.4878	4.9	(0,2,0)
37.49	2.3991	31.3	(1,-1,1)
37.50	2.3983	34.4	(1,0,-1)
37.53	2.3967	24.9	(0,1,-2)
38.99	2.3101	100.0	(0,2,2)
41.00	2.2014	4.6	(0,1,3)
42.21	2.1411	2.4	(1,1,1)
42.31	2.1363	2.4	(1,-2,-1)
42.36	2.1335	59.1	(1,0,2)
42.39	2.1325	62.6	(0,0,3)
42.45	2.1292	56.5	(1,-1,-2)
42.48	2.1279	56.5	(1,1,0)
42.55	2.1248	58.5	(1,-2,0)

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Energy Properties

Formation Energy/atom

-0.32244

eV/atom

Energy/atom

-5.65346

eV/atom

Energy above Hull

0.0632

eV/atom

Uncorrected Energy

-43.9511

eV/atom

Volume/atom

15.34

Å³

c/a Ratio

2.4099

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

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pt · 0.833

Element Family

N/A

Solute Fraction

0.167

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.670

Family

Binary Alloy

Matrix Element

Pt · 0.833

Related Tasks

Related computation task IDs (2)

aaacdpuc aaaelsnz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-977056

Reference Citation

The crystal structure and related material properties of MgPt5 were obtained from the Materials Project database (MP-ID: mp-977056, 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_MgPt5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.77052353
_cell_length_b   5.37163407
_cell_length_c   6.67678522
_cell_angle_alpha   73.97057011
_cell_angle_beta   89.88488345
_cell_angle_gamma   104.83003816
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgPt5
_chemical_formula_sum   'Mg1 Pt5'
_cell_volume   92.03799093
_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
  Mg  Mg0  1  0.38870175  0.77827114  0.72033218  1.0
  Pt  Pt1  1  0.99469963  0.99687092  0.00253399  1.0
  Pt  Pt2  1  0.73279095  0.45711995  0.04092966  1.0
  Pt  Pt3  1  0.33113842  0.66587485  0.33380216  1.0
  Pt  Pt4  1  0.05550177  0.10576709  0.39696472  1.0
  Pt  Pt5  1  0.66383747  0.32943006  0.67210329  1.0

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