Ca11Lu(SiIr)8

高熵材料 HEA

MP-ID: mp-3295548 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Ca11Lu(SiIr)8

MP-ID

mp-3295548

Elements

Sites

Density

6.7468

g/cm³

Volume

585.34

Å³

Cell a

5.7701

Cell b

7.6560

Cell c

13.2501

α Angle

90.00

β Angle

90.00

γ Angle

89.87

Space Group

Point Group

Crystal System

Monoclinic

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
6.67	13.2501	11.3	(0,0,1)
11.56	7.6560	4.0	(0,1,0)
13.36	6.6290	5.3	(0,1,1)
13.36	6.6251	22.5	(0,0,2)
15.36	5.7701	100.0	(1,0,0)
16.76	5.2903	3.2	(1,0,1)
17.70	5.0098	2.1	(0,1,2)
19.24	4.6132	1.0	(1,1,0)
19.28	4.6028	1.8	(1,-1,0)
20.38	4.3567	46.0	(1,1,1)
20.41	4.3512	8.7	(1,0,2)
20.43	4.3479	21.3	(1,-1,1)
23.24	3.8280	50.4	(0,2,0)
23.50	3.7858	4.8	(1,1,2)
23.54	3.7800	3.6	(1,-1,2)
24.20	3.6776	3.8	(0,2,1)
26.90	3.3145	26.6	(0,2,2)
26.92	3.3125	14.6	(0,0,4)
27.94	3.1933	7.2	(1,2,0)
27.97	3.1903	29.0	(1,1,3)
28.00	3.1868	42.6	(1,-1,3)
28.00	3.1864	7.9	(1,-2,0)
28.76	3.1044	6.2	(1,2,1)
28.82	3.0981	2.6	(1,-2,1)

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Energy Properties

Formation Energy/atom

-0.84576

eV/atom

Energy/atom

-22.43741

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.4374

eV/atom

Volume/atom

20.90

Å³

c/a Ratio

2.2963

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0011

μB

Mag. Ordering

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

Ca · 0.393

Element Family

Alkali-AlkEarth

Solute Fraction

0.607

Interstitial Fraction

0.286

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2019

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.9928

J/mol·K

Ω Parameter

0.4418

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

22.420%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5233

smaller = more stable mixing

VEC

4.571

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-40.064

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8670

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnbw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295548

Reference Citation

The crystal structure and related material properties of Ca11Lu(SiIr)8 were obtained from the Materials Project database (MP-ID: mp-3295548, 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_Ca11Lu(SiIr)8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.77013422
_cell_length_b   7.65599690
_cell_length_c   13.25011810
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   89.86552293
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca11Lu(SiIr)8
_chemical_formula_sum   'Ca11 Lu1 Si8 Ir8'
_cell_volume   585.33732357
_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
  Ca  Ca0  1  0.63510587  0.22603016  0.25000000  1.0
  Ca  Ca1  1  0.36640513  0.76963028  0.75000000  1.0
  Ca  Ca2  1  0.36683925  0.72587428  0.25000000  1.0
  Ca  Ca3  1  0.13450440  0.39005019  0.10038561  1.0
  Ca  Ca4  1  0.86811945  0.61267010  0.89809231  1.0
  Ca  Ca5  1  0.86811945  0.61267010  0.60190769  1.0
  Ca  Ca6  1  0.86791691  0.88920145  0.39916892  1.0
  Ca  Ca7  1  0.13450440  0.39005019  0.39961439  1.0
  Ca  Ca8  1  0.13101951  0.10954647  0.59958803  1.0
  Ca  Ca9  1  0.13101951  0.10954647  0.90041197  1.0
  Ca  Ca10  1  0.86791691  0.88920145  0.10083108  1.0
  Lu  Lu11  1  0.61683541  0.27060116  0.75000000  1.0
  Si  Si12  1  0.16840745  0.07460221  0.25000000  1.0
  Si  Si13  1  0.83150522  0.93036681  0.75000000  1.0
  Si  Si14  1  0.83322317  0.57470096  0.25000000  1.0
  Si  Si15  1  0.15625810  0.41557086  0.75000000  1.0
  Si  Si16  1  0.58257497  0.25090062  0.99949823  1.0
  Si  Si17  1  0.41950500  0.75048949  0.99756046  1.0
  Si  Si18  1  0.41950500  0.75048949  0.50243954  1.0
  Si  Si19  1  0.58257497  0.25090062  0.50050177  1.0
  Ir  Ir20  1  0.36436625  0.02370620  0.09034044  1.0
  Ir  Ir21  1  0.63706657  0.98283566  0.90730936  1.0
  Ir  Ir22  1  0.63706657  0.98283566  0.59269064  1.0
  Ir  Ir23  1  0.63945301  0.52393258  0.41088163  1.0
  Ir  Ir24  1  0.36436625  0.02370620  0.40965956  1.0
  Ir  Ir25  1  0.36818414  0.47297788  0.59413061  1.0
  Ir  Ir26  1  0.36818414  0.47297788  0.90586939  1.0
  Ir  Ir27  1  0.63945301  0.52393258  0.08911837  1.0

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