Ca4ThIr2

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3295752 · Space group: C2/c (#15)

Materials Project API

Basic Information

Formula

Ca4ThIr2

MP-ID

mp-3295752

Elements

Sites

Density

6.4164

g/cm³

Volume

402.05

Å³

Cell a

6.7304

Cell b

7.4283

Cell c

8.7883

α Angle

97.28

β Angle

112.51

γ Angle

90.00

Space Group

C2/c

Point Group

2/m

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
11.00	8.0418	100.0	(0,0,1)
14.27	6.2087	90.5	(1,0,0)
18.20	4.8741	7.3	(1,1,-1)
18.20	4.8741	7.3	(1,-1,0)
19.19	4.6260	17.3	(1,1,0)
19.19	4.6260	17.3	(1,-1,-1)
21.19	4.1934	8.6	(1,0,1)
22.11	4.0209	1.3	(0,0,2)
23.26	3.8240	57.1	(1,-1,1)
25.20	3.5339	1.8	(0,2,-1)
25.55	3.4860	5.9	(1,1,1)
27.52	3.2413	2.7	(1,2,-1)
27.52	3.2413	2.7	(1,-2,0)
28.02	3.1844	8.4	(0,2,1)
28.86	3.0941	10.5	(1,2,0)
29.18	3.0603	3.7	(2,1,-1)
29.18	3.0603	3.7	(2,-1,-1)
30.60	2.9212	12.1	(0,2,-2)
30.66	2.9161	31.4	(2,1,-2)
30.81	2.9023	4.3	(1,0,2)
30.81	2.9023	4.3	(1,0,-3)
31.71	2.8217	16.7	(1,-1,2)
31.88	2.8075	3.7	(2,1,0)
31.88	2.8075	3.7	(2,-1,-2)

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Energy Properties

Formation Energy/atom

-0.53391

eV/atom

Energy/atom

-30.01208

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-30.0121

eV/atom

Volume/atom

28.72

Å³

c/a Ratio

1.3058

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.3384

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000840

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ca · 0.571

Element Family

Alkali-AlkEarth

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

0.6416

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.043%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5249

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-21.325

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnjs

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295752

Reference Citation

The crystal structure and related material properties of Ca4ThIr2 were obtained from the Materials Project database (MP-ID: mp-3295752, 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_Ca4ThIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.73041837
_cell_length_b   7.42831292
_cell_length_c   8.78832407
_cell_angle_alpha   97.27831323
_cell_angle_beta   112.51455142
_cell_angle_gamma   89.99998981
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca4ThIr2
_chemical_formula_sum   'Ca8 Th2 Ir4'
_cell_volume   402.05455773
_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
  Ca  Ca0  1  0.98412352  0.91483207  0.17724008  1.0
  Ca  Ca1  1  0.80688244  0.58516793  0.82275992  1.0
  Ca  Ca2  1  0.01587648  0.08516793  0.82275992  1.0
  Ca  Ca3  1  0.19311756  0.41483207  0.17724008  1.0
  Ca  Ca4  1  0.63996555  0.81837563  0.43709092  1.0
  Ca  Ca5  1  0.20287563  0.68162437  0.56290908  1.0
  Ca  Ca6  1  0.36003445  0.18162437  0.56290908  1.0
  Ca  Ca7  1  0.79712437  0.31837563  0.43709092  1.0
  Th  Th8  1  0.43313155  0.75000000  1.00000000  1.0
  Th  Th9  1  0.56686845  0.25000000  0.00000000  1.0
  Ir  Ir10  1  0.79351676  0.56742350  0.19926406  1.0
  Ir  Ir11  1  0.59425170  0.93257650  0.80073594  1.0
  Ir  Ir12  1  0.20648324  0.43257650  0.80073594  1.0
  Ir  Ir13  1  0.40574830  0.06742350  0.19926406  1.0

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