Tb10IrOs3

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3293879 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Tb10IrOs3

MP-ID

mp-3293879

Elements

Sites

Density

10.6997

g/cm³

Volume

365.04

Å³

Cell a

6.4374

Cell b

7.3017

Cell c

8.4547

α Angle

96.69

β Angle

112.19

γ Angle

90.01

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
11.39	7.7663	14.6	(0,0,1)
14.88	5.9537	6.2	(1,0,0)
14.91	5.9400	6.5	(1,0,-1)
18.83	4.7117	1.9	(1,-1,0)
18.86	4.7062	1.8	(1,1,-1)
19.75	4.4949	78.6	(1,1,0)
19.78	4.4878	77.6	(1,-1,-1)
22.90	3.8831	21.5	(0,0,2)
24.14	3.6861	15.7	(1,-1,1)
24.21	3.6769	15.1	(1,1,-2)
25.80	3.4531	3.9	(0,2,-1)
28.22	3.1623	35.3	(1,-2,0)
28.23	3.1611	36.1	(1,2,-1)
28.47	3.1348	13.5	(0,2,1)
29.48	3.0304	11.1	(1,2,0)
29.50	3.0279	11.9	(1,-2,-1)
30.02	2.9769	7.1	(2,0,0)
30.09	2.9700	7.3	(2,0,-2)
30.39	2.9417	65.4	(2,1,-1)
30.39	2.9411	64.3	(2,-1,-1)
31.51	2.8390	50.3	(1,-2,1)
31.56	2.8351	46.8	(1,2,-2)
31.59	2.8324	84.8	(0,2,-2)
31.95	2.8014	81.9	(1,0,2)

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Energy Properties

Formation Energy/atom

-0.42836

eV/atom

Energy/atom

-37.82688

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-37.8269

eV/atom

Volume/atom

26.07

Å³

c/a Ratio

1.3134

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0066

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

Tb · 0.714

Element Family

Lanthanide

Solute Fraction

0.286

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7589

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.3098

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.974%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4969

smaller = more stable mixing

VEC

8.786

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6908

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkpr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293879

Reference Citation

The crystal structure and related material properties of Tb10IrOs3 were obtained from the Materials Project database (MP-ID: mp-3293879, 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_Tb10IrOs3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.43738860
_cell_length_b   7.30166908
_cell_length_c   8.45474155
_cell_angle_alpha   96.69056477
_cell_angle_beta   112.19043303
_cell_angle_gamma   90.00659035
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb10IrOs3
_chemical_formula_sum   'Tb10 Ir1 Os3'
_cell_volume   365.04299144
_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
  Tb  Tb0  1  0.97393874  0.91376304  0.18108934  1.0
  Tb  Tb1  1  0.79251383  0.58501717  0.81716289  1.0
  Tb  Tb2  1  0.02179065  0.08545022  0.81339070  1.0
  Tb  Tb3  1  0.20536707  0.41570406  0.18079248  1.0
  Tb  Tb4  1  0.64997887  0.81704492  0.43741122  1.0
  Tb  Tb5  1  0.21271501  0.68184919  0.56357055  1.0
  Tb  Tb6  1  0.35121505  0.18193057  0.56545785  1.0
  Tb  Tb7  1  0.79068873  0.31960664  0.43721776  1.0
  Tb  Tb8  1  0.42399748  0.74872419  0.99911944  1.0
  Tb  Tb9  1  0.57573218  0.25023938  0.99976641  1.0
  Ir  Ir10  1  0.39527516  0.07558191  0.22295688  1.0
  Os  Os11  1  0.82559256  0.57522897  0.21884854  1.0
  Os  Os12  1  0.60738860  0.92568001  0.78102228  1.0
  Os  Os13  1  0.17380606  0.42417773  0.78219366  1.0

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