Ce(In2Pd)2

高熵材料 HEA 传统材料 TRA

MP-ID: mp-641911 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

Ce(In2Pd)2

MP-ID

mp-641911

Elements

Sites

Density

8.8687

g/cm³

Volume

608.31

Å³

Cell a

4.5291

Cell b

7.3257

Cell c

18.3344

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

Point Group

mmm

Crystal System

Orthorhombic

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
9.65	9.1672	1.6	(0,0,2)
15.48	5.7228	1.2	(0,1,2)
18.91	4.6928	1.1	(0,1,3)
19.37	4.5836	2.7	(0,0,4)
22.89	3.8857	1.5	(0,1,4)
27.20	3.2790	2.2	(0,1,5)
27.37	3.2589	1.2	(1,1,3)
29.23	3.0557	2.5	(0,0,6)
31.26	2.8614	7.1	(0,2,4)
31.73	2.8202	1.5	(0,1,6)
31.80	2.8143	26.5	(1,2,1)
32.93	2.7198	100.0	(1,2,2)
33.75	2.6560	81.4	(1,1,5)
34.75	2.5815	5.3	(1,2,3)
35.44	2.5331	29.9	(1,0,6)
36.43	2.4663	30.8	(0,1,7)
37.14	2.4205	3.6	(0,3,1)
37.57	2.3940	2.3	(1,1,6)
38.36	2.3464	6.3	(0,2,6)
39.31	2.2918	8.0	(0,0,8)
39.75	2.2676	15.7	(0,3,3)
39.81	2.2646	57.9	(2,0,0)
40.09	2.2493	9.2	(1,2,5)
41.28	2.1873	1.2	(0,1,8)

Get direct link

Energy Properties

Formation Energy/atom

-0.51592

eV/atom

Energy/atom

-4.42069

eV/atom

Energy above Hull

0.0017

eV/atom

Uncorrected Energy

-4.4207

eV/atom

Volume/atom

21.73

Å³

c/a Ratio

4.0481

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.8939

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.004760

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

In · 0.571

Element Family

PostTransition-Noble

Solute Fraction

0.429

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9557

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9457

J/mol·K

Ω Parameter

0.2709

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.157%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3346

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-26.998

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaaduopz aaaedefq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-641911

Reference Citation

The crystal structure and related material properties of Ce(In2Pd)2 were obtained from the Materials Project database (MP-ID: mp-641911, 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_Ce(In2Pd)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.52914300
_cell_length_b   7.32565400
_cell_length_c   18.33435500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ce(In2Pd)2
_chemical_formula_sum   'Ce4 In16 Pd8'
_cell_volume   608.31436428
_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
  Ce  Ce0  1  0.25000000  0.54010700  0.85803500  1.0
  Ce  Ce1  1  0.75000000  0.04010700  0.64196500  1.0
  Ce  Ce2  1  0.75000000  0.45989300  0.14196500  1.0
  Ce  Ce3  1  0.25000000  0.95989300  0.35803500  1.0
  In  In4  1  0.75000000  0.25373600  0.30875900  1.0
  In  In5  1  0.75000000  0.51156700  0.57062600  1.0
  In  In6  1  0.75000000  0.65508000  0.31399100  1.0
  In  In7  1  0.25000000  0.01156700  0.92937400  1.0
  In  In8  1  0.75000000  0.35384200  0.96655000  1.0
  In  In9  1  0.25000000  0.75373600  0.19124100  1.0
  In  In10  1  0.25000000  0.64615800  0.03345000  1.0
  In  In11  1  0.25000000  0.85384200  0.53345000  1.0
  In  In12  1  0.75000000  0.24626400  0.80875900  1.0
  In  In13  1  0.25000000  0.48843300  0.42937400  1.0
  In  In14  1  0.25000000  0.15508000  0.18600900  1.0
  In  In15  1  0.75000000  0.84492000  0.81399100  1.0
  In  In16  1  0.25000000  0.74626400  0.69124100  1.0
  In  In17  1  0.75000000  0.98843300  0.07062600  1.0
  In  In18  1  0.25000000  0.34492000  0.68600900  1.0
  In  In19  1  0.75000000  0.14615800  0.46655000  1.0
  Pd  Pd20  1  0.25000000  0.23863900  0.54284600  1.0
  Pd  Pd21  1  0.75000000  0.54874600  0.72238900  1.0
  Pd  Pd22  1  0.75000000  0.76136100  0.45715400  1.0
  Pd  Pd23  1  0.25000000  0.26136100  0.04284600  1.0
  Pd  Pd24  1  0.75000000  0.73863900  0.95715400  1.0
  Pd  Pd25  1  0.25000000  0.45125400  0.27761100  1.0
  Pd  Pd26  1  0.75000000  0.95125400  0.22238900  1.0
  Pd  Pd27  1  0.25000000  0.04874600  0.77761100  1.0

Get direct link