CeSbPd

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1018662 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

CeSbPd

MP-ID

mp-1018662

Elements

Sites

Density

8.1638

g/cm³

Volume

149.83

Å³

Cell a

4.6057

Cell b

4.6057

Cell c

8.1557

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 16)

2θ	d (Å)	I	hkl
21.79	4.0778	5.4	(0,0,0,2)
22.29	3.9887	1.0	(1,0,-1,0)
31.37	2.8514	100.0	(1,0,-1,2)
39.12	2.3029	57.7	(2,-1,-1,0)
44.43	2.0389	13.3	(0,0,0,4)
45.22	2.0052	4.5	(2,-1,-1,2)
50.97	1.7916	25.3	(2,0,-2,2)
60.66	1.5266	31.3	(2,-1,-1,4)
66.08	1.4140	23.0	(3,-1,-2,2)
70.88	1.3296	6.5	(3,0,-3,0)
70.88	1.3296	3.3	(3,-3,0,0)
73.62	1.2866	8.4	(1,0,-1,6)
84.06	1.1514	2.1	(2,2,-4,0)
84.06	1.1514	4.2	(4,-2,-2,0)
86.69	1.1232	5.6	(2,0,-2,6)
87.61	1.1137	11.4	(3,0,-3,4)

Get direct link

Energy Properties

Formation Energy/atom

-1.06599

eV/atom

Energy/atom

-6.14793

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-27.6867

eV/atom

Volume/atom

24.97

Å³

c/a Ratio

1.7708

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0469

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.013660

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ce · 0.333

Element Family

Lanthanide

Solute Fraction

0.667

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

0.2330

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.489%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4777

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-49.659

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadmncq aaadsllm aaaektgw aaaeutau aaafxgne

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1018662

Reference Citation

The crystal structure and related material properties of CeSbPd were obtained from the Materials Project database (MP-ID: mp-1018662, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_CeSbPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.60572339
_cell_length_b   4.60572339
_cell_length_c   8.15566628
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999722
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CeSbPd
_chemical_formula_sum   'Ce2 Sb2 Pd2'
_cell_volume   149.82551980
_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
  Ce  Ce0  1  0.00000000  -0.00000000  0.50000000  1.0
  Ce  Ce1  1  0.00000000  -0.00000000  0.00000000  1.0
  Sb  Sb2  1  0.33333300  0.66666700  0.74994346  1.0
  Sb  Sb3  1  0.66666700  0.33333300  0.25005654  1.0
  Pd  Pd4  1  0.33333300  0.66666700  0.25066991  1.0
  Pd  Pd5  1  0.66666700  0.33333300  0.74933009  1.0

Get direct link