Ca7Tb2PrIr4

高熵材料 HEA

MP-ID: mp-3295421 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Ca7Tb2PrIr4

MP-ID

mp-3295421

Elements

Sites

Density

6.4077

g/cm³

Volume

390.84

Å³

Cell a

6.6247

Cell b

7.4402

Cell c

8.7102

α Angle

96.82

β Angle

113.28

γ Angle

90.55

Space Group

Point Group

Crystal System

Triclinic

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
11.16	7.9298	100.0	(0,0,1)
12.00	7.3733	3.4	(0,1,0)
14.40	6.1505	30.5	(1,0,-1)
14.58	6.0739	15.7	(1,0,0)
15.28	5.7993	2.9	(0,1,-1)
17.48	5.0728	2.5	(0,1,1)
18.34	4.8374	1.2	(1,-1,0)
18.40	4.8207	6.4	(1,1,-1)
19.16	4.6311	47.8	(1,-1,-1)
19.50	4.5518	25.2	(1,1,0)
21.32	4.1678	4.5	(1,0,-2)
21.69	4.0968	1.2	(1,0,1)
22.42	3.9649	10.9	(0,0,2)
23.47	3.7904	25.1	(1,1,-2)
23.65	3.7623	33.1	(1,-1,1)
24.14	3.6867	2.1	(0,2,0)
25.25	3.5278	6.4	(0,2,-1)
25.56	3.4853	4.8	(1,-1,-2)
26.02	3.4239	2.2	(1,1,1)
26.92	3.3117	5.0	(2,0,-1)
27.51	3.2419	4.3	(1,-2,0)
27.70	3.2205	1.9	(1,2,-1)
28.02	3.1846	6.0	(0,2,1)
28.74	3.1068	8.7	(1,-2,-1)

Get direct link

Energy Properties

Formation Energy/atom

-0.50791

eV/atom

Energy/atom

-25.54807

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.5481

eV/atom

Volume/atom

27.92

Å³

c/a Ratio

1.3148

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0082

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ca · 0.500

Element Family

Alkali-AlkEarth

Solute Fraction

0.500

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1710

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.7357

J/mol·K

Ω Parameter

0.8656

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.889%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5290

smaller = more stable mixing

VEC

5.071

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-18.659

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8447

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmwz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295421

Reference Citation

The crystal structure and related material properties of Ca7Tb2PrIr4 were obtained from the Materials Project database (MP-ID: mp-3295421, 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_Ca7Tb2PrIr4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.62474271
_cell_length_b   7.44015771
_cell_length_c   8.71024002
_cell_angle_alpha   96.82057530
_cell_angle_beta   113.27585768
_cell_angle_gamma   90.54698549
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca7Tb2PrIr4
_chemical_formula_sum   'Ca7 Tb2 Pr1 Ir4'
_cell_volume   390.83666009
_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  0.79997340  0.57676674  0.82143919  1.0
  Ca  Ca1  1  0.02179339  0.08233238  0.81934919  1.0
  Ca  Ca2  1  0.19288934  0.41713567  0.17369428  1.0
  Ca  Ca3  1  0.63590638  0.81824545  0.43136032  1.0
  Ca  Ca4  1  0.20328372  0.68115779  0.56578835  1.0
  Ca  Ca5  1  0.36872847  0.17930115  0.56978903  1.0
  Ca  Ca6  1  0.80174602  0.31904300  0.43430614  1.0
  Tb  Tb7  1  0.42928008  0.74628112  0.99656831  1.0
  Tb  Tb8  1  0.56096335  0.25389135  0.00328652  1.0
  Pr  Pr9  1  0.97427575  0.91934819  0.16957180  1.0
  Ir  Ir10  1  0.81037301  0.58233990  0.20972417  1.0
  Ir  Ir11  1  0.61265824  0.92805642  0.81056018  1.0
  Ir  Ir12  1  0.19472673  0.42406071  0.78799867  1.0
  Ir  Ir13  1  0.39340313  0.07203912  0.20656384  1.0

Get direct link