Ca8YbTmIr4

高熵材料 HEA

MP-ID: mp-3295393 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

Ca8YbTmIr4

MP-ID

mp-3295393

Elements

Sites

Density

6.2805

g/cm³

Volume

378.48

Å³

Cell a

6.4647

Cell b

7.4870

Cell c

8.5322

α Angle

97.39

β Angle

112.26

γ Angle

90.00

Space Group

Point Group

Crystal System

Monoclinic

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
11.32	7.8196	100.0	(0,0,1)
14.83	5.9744	91.6	(1,0,-1)
18.57	4.7776	16.0	(1,1,-1)
19.57	4.5359	84.7	(1,-1,-1)
21.90	4.0580	4.4	(1,0,-2)
22.74	3.9098	9.4	(0,0,2)
23.83	3.7339	87.9	(1,1,-2)
25.11	3.5459	8.7	(0,2,-1)
26.15	3.4079	7.6	(1,-1,-2)
27.60	3.2323	5.4	(2,0,-1)
27.64	3.2277	7.3	(1,-2,0)
28.03	3.1830	15.9	(0,2,1)
29.01	3.0777	13.7	(1,-2,-1)
30.16	2.9630	3.8	(2,-1,-1)
30.16	2.9630	3.8	(2,1,-1)
30.85	2.8987	15.6	(0,2,-2)
31.69	2.8232	38.7	(2,1,-2)
31.78	2.8156	10.0	(1,0,-3)
32.58	2.7488	18.2	(1,1,-3)
32.92	2.7212	13.6	(2,-1,-2)
34.41	2.6065	6.2	(0,0,3)
34.49	2.6006	33.6	(1,-2,-2)
35.49	2.5293	16.7	(1,-1,-3)
35.49	2.5293	16.7	(1,1,2)

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Energy Properties

Formation Energy/atom

-0.50011

eV/atom

Energy/atom

-24.59970

eV/atom

Energy above Hull

0.0071

eV/atom

Uncorrected Energy

-24.5997

eV/atom

Volume/atom

27.03

Å³

c/a Ratio

1.3198

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0006

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 · 0.571

Element Family

Alkali-AlkEarth

Solute Fraction

0.429

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0547

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7689

J/mol·K

Ω Parameter

0.6694

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.093%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5304

smaller = more stable mixing

VEC

5.643

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-21.325

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7608

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmvx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295393

Reference Citation

The crystal structure and related material properties of Ca8YbTmIr4 were obtained from the Materials Project database (MP-ID: mp-3295393, 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_Ca8YbTmIr4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.46466795
_cell_length_b   7.48700862
_cell_length_c   8.53215547
_cell_angle_alpha   97.38735457
_cell_angle_beta   112.26194413
_cell_angle_gamma   90.00000136
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca8YbTmIr4
_chemical_formula_sum   'Ca8 Yb1 Tm1 Ir4'
_cell_volume   378.47681843
_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  0.96683439  0.92035479  0.17118948  1.0
  Ca  Ca1  1  0.79564391  0.57964521  0.82881052  1.0
  Ca  Ca2  1  0.02741285  0.08027237  0.82646908  1.0
  Ca  Ca3  1  0.20094476  0.41972763  0.17353092  1.0
  Ca  Ca4  1  0.63647010  0.82236585  0.43324883  1.0
  Ca  Ca5  1  0.20322227  0.67763415  0.56675117  1.0
  Ca  Ca6  1  0.36268258  0.17791723  0.56364453  1.0
  Ca  Ca7  1  0.79903805  0.32208277  0.43635547  1.0
  Yb  Yb8  1  0.43000550  0.75000000  0.00000000  1.0
  Tm  Tm9  1  0.56465229  0.25000000  1.00000000  1.0
  Ir  Ir10  1  0.80951856  0.57025004  0.20896859  1.0
  Ir  Ir11  1  0.60054797  0.92974996  0.79103141  1.0
  Ir  Ir12  1  0.19632659  0.41757739  0.78962543  1.0
  Ir  Ir13  1  0.40670016  0.08242261  0.21037457  1.0

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