Ca9CeIr4

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3295714 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

Ca9CeIr4

MP-ID

mp-3295714

Elements

Sites

Density

5.4264

g/cm³

Volume

388.54

Å³

Cell a

6.5440

Cell b

7.5422

Cell c

8.5976

α Angle

97.45

β Angle

112.37

γ Angle

90.00

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
11.24	7.8721	42.4	(0,0,1)
11.85	7.4678	10.0	(0,1,0)
14.66	6.0428	41.6	(1,0,0)
15.17	5.8420	4.5	(0,1,-1)
17.48	5.0744	1.0	(0,1,1)
18.38	4.8262	10.5	(1,-1,0)
19.39	4.5786	100.0	(1,1,0)
22.59	3.9361	19.0	(0,0,2)
23.61	3.7679	65.8	(1,-1,1)
23.83	3.7339	4.6	(0,2,0)
24.92	3.5731	16.8	(0,2,-1)
25.94	3.4352	14.4	(1,1,1)
27.26	3.2720	7.6	(2,0,-1)
27.84	3.2042	6.0	(0,2,1)
28.77	3.1027	5.4	(1,2,0)
29.81	2.9970	1.9	(2,1,-1)
30.59	2.9225	6.5	(1,-2,1)
30.61	2.9210	7.2	(0,2,-2)
31.33	2.8548	24.8	(2,-1,0)
31.53	2.8375	1.3	(1,0,2)
31.53	2.8375	1.3	(1,0,-3)
32.30	2.7712	14.2	(1,-1,2)
32.56	2.7499	25.4	(2,1,0)
34.17	2.6240	12.2	(0,0,3)

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Energy Properties

Formation Energy/atom

-0.41791

eV/atom

Energy/atom

-22.10525

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.1053

eV/atom

Volume/atom

27.75

Å³

c/a Ratio

1.3138

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.2517

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000650

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ca · 0.643

Element Family

Alkali-AlkEarth

Solute Fraction

0.357

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8305

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.9045

J/mol·K

Ω Parameter

0.3736

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.212%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5375

smaller = more stable mixing

VEC

4.071

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-29.117

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7559

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnig

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295714

Reference Citation

The crystal structure and related material properties of Ca9CeIr4 were obtained from the Materials Project database (MP-ID: mp-3295714, 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_Ca9CeIr4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.54402832
_cell_length_b   7.54221637
_cell_length_c   8.59755524
_cell_angle_alpha   97.44669545
_cell_angle_beta   112.36929306
_cell_angle_gamma   89.99999991
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca9CeIr4
_chemical_formula_sum   'Ca9 Ce1 Ir4'
_cell_volume   388.54012484
_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  0.97102906  0.91581562  0.17388775  1.0
  Ca  Ca1  1  0.79714132  0.58418438  0.82611225  1.0
  Ca  Ca2  1  0.02250133  0.07771562  0.82361032  1.0
  Ca  Ca3  1  0.19889301  0.42228438  0.17638968  1.0
  Ca  Ca4  1  0.63645035  0.82187991  0.43176284  1.0
  Ca  Ca5  1  0.20468551  0.67812009  0.56823716  1.0
  Ca  Ca6  1  0.36229786  0.17835539  0.55793035  1.0
  Ca  Ca7  1  0.80436852  0.32164461  0.44206965  1.0
  Ca  Ca8  1  0.42429375  0.75000000  0.00000000  1.0
  Ce  Ce9  1  0.55855653  0.25000000  1.00000000  1.0
  Ir  Ir10  1  0.80578447  0.56018187  0.20617364  1.0
  Ir  Ir11  1  0.59961083  0.93981813  0.79382636  1.0
  Ir  Ir12  1  0.20334616  0.40978456  0.79230286  1.0
  Ir  Ir13  1  0.41104130  0.09021544  0.20769714  1.0

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