Ce2MgSi4Pd

高熵材料 HEA

MP-ID: mp-3250740 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Ce2MgSi4Pd

MP-ID

mp-3250740

Elements

Sites

Density

5.6269

g/cm³

Volume

154.43

Å³

Cell a

9.1662

Cell b

9.1662

Cell c

4.1462

α Angle

90.00

β Angle

90.00

γ Angle

153.69

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

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
19.89	4.4628	2.2	(2,-2,0)
21.43	4.1462	2.9	(0,0,1)
21.87	4.0634	20.9	(1,0,0)
23.66	3.7603	25.9	(1,-1,1)
26.08	3.4165	5.5	(2,-1,0)
29.40	3.0376	16.8	(2,-2,1)
30.04	2.9752	16.4	(3,-3,0)
30.81	2.9021	2.5	(0,1,1)
30.81	2.9021	2.5	(1,0,1)
33.02	2.7128	15.6	(2,-3,0)
33.02	2.7128	15.6	(3,-2,0)
34.00	2.6367	100.0	(2,-1,1)
37.20	2.4173	8.6	(3,-3,1)
39.70	2.2701	3.8	(3,-2,1)
40.42	2.2314	1.7	(4,-4,0)
41.50	2.1760	2.8	(3,-4,0)
41.50	2.1760	2.8	(4,-3,0)
43.37	2.0865	18.0	(1,1,0)
43.66	2.0731	17.6	(0,0,2)
46.20	1.9649	15.8	(4,-4,1)
49.35	1.8467	5.1	(1,0,2)
49.99	1.8244	3.6	(0,2,1)
49.99	1.8244	3.6	(2,0,1)
50.98	1.7914	3.3	(4,-5,0)

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Energy Properties

Formation Energy/atom

-0.74510

eV/atom

Energy/atom

-16.23336

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.2334

eV/atom

Volume/atom

19.30

Å³

c/a Ratio

0.4523

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9755

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.012790

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Si · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.500

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2130

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0849

J/mol·K

Ω Parameter

0.3534

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

20.164%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3916

smaller = more stable mixing

VEC

4.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-41.504

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8750

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcyum

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3250740

Reference Citation

The crystal structure and related material properties of Ce2MgSi4Pd were obtained from the Materials Project database (MP-ID: mp-3250740, 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_Ce2MgSi4Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.16619008
_cell_length_b   9.16619079
_cell_length_c   4.14623898
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   153.68531968
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce2MgSi4Pd
_chemical_formula_sum   'Ce2 Mg1 Si4 Pd1'
_cell_volume   154.42964368
_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
  Ce  Ce0  1  0.59636743  0.40363257  0.25000000  1.0
  Ce  Ce1  1  0.40337358  0.59662642  0.75000000  1.0
  Mg  Mg2  1  0.74924120  0.25075880  0.75000000  1.0
  Si  Si3  1  0.96679428  0.03320572  0.25000000  1.0
  Si  Si4  1  0.03250590  0.96749410  0.75000000  1.0
  Si  Si5  1  0.83589701  0.16410299  0.25000000  1.0
  Si  Si6  1  0.16404769  0.83595231  0.75000000  1.0
  Pd  Pd7  1  0.25177291  0.74822709  0.25000000  1.0

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