CaTm3(B6Ru)2

高熵材料 HEA

MP-ID: mp-3295602 · Space group: P2/m (#10)

Materials Project API

Basic Information

Formula

CaTm3(B6Ru)2

MP-ID

mp-3295602

Elements

Sites

Density

7.7540

g/cm³

Volume

376.38

Å³

Cell a

3.6123

Cell b

9.0823

Cell c

11.4720

α Angle

89.82

β Angle

90.00

γ Angle

90.00

Space Group

P2/m

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
7.71	11.4720	36.6	(0,0,1)
9.74	9.0822	6.0	(0,1,0)
12.45	7.1100	20.9	(0,1,-1)
15.45	5.7360	3.2	(0,0,2)
18.27	4.8566	1.6	(0,1,2)
18.32	4.8430	6.4	(0,1,-2)
19.55	4.5411	3.2	(0,2,0)
21.06	4.2179	4.4	(0,2,-1)
24.64	3.6123	100.0	(1,0,0)
25.05	3.5550	3.9	(0,2,-2)
25.24	3.5283	9.7	(0,1,3)
25.86	3.4456	5.2	(1,0,1)
26.56	3.3566	1.3	(1,1,0)
27.70	3.2205	6.9	(1,1,-1)
29.51	3.0274	2.2	(0,3,0)
30.51	2.9296	15.6	(0,2,3)
30.52	2.9295	17.8	(0,3,1)
30.56	2.9250	14.1	(0,3,-1)
30.61	2.9206	15.9	(0,2,-3)
30.88	2.8956	2.4	(1,1,-2)
31.19	2.8680	27.9	(0,0,4)
31.65	2.8270	1.9	(1,2,0)
32.64	2.7436	4.5	(1,2,-1)
32.72	2.7373	8.5	(0,1,4)

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Energy Properties

Formation Energy/atom

-0.71809

eV/atom

Energy/atom

-14.68513

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.6851

eV/atom

Volume/atom

10.45

Å³

c/a Ratio

3.1758

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0073

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

B · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.667

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9736

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.0949

J/mol·K

Ω Parameter

2.6966

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

32.887%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3708

smaller = more stable mixing

VEC

5.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.666

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7023

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfndy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295602

Reference Citation

The crystal structure and related material properties of CaTm3(B6Ru)2 were obtained from the Materials Project database (MP-ID: mp-3295602, 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…

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Raw CIF Data

# generated using pymatgen
data_CaTm3(B6Ru)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.61233248
_cell_length_b   9.08228418
_cell_length_c   11.47202565
_cell_angle_alpha   89.82156161
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaTm3(B6Ru)2
_chemical_formula_sum   'Ca2 Tm6 B24 Ru4'
_cell_volume   376.37503213
_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  0.00000000  0.32378240  0.41511227  1.0
  Ca  Ca1  1  0.00000000  0.67621760  0.58488773  1.0
  Tm  Tm2  1  0.00000000  0.82243212  0.08569520  1.0
  Tm  Tm3  1  0.00000000  0.17756788  0.91430480  1.0
  Tm  Tm4  1  0.00000000  0.94202019  0.36947908  1.0
  Tm  Tm5  1  0.00000000  0.05797981  0.63052092  1.0
  Tm  Tm6  1  0.00000000  0.44258753  0.13062036  1.0
  Tm  Tm7  1  0.00000000  0.55741247  0.86937964  1.0
  B  B8  1  0.50000000  0.55476259  0.43131412  1.0
  B  B9  1  0.50000000  0.44523741  0.56868588  1.0
  B  B10  1  0.50000000  0.05371975  0.06598636  1.0
  B  B11  1  0.50000000  0.94628025  0.93401364  1.0
  B  B12  1  0.50000000  0.74865549  0.41647559  1.0
  B  B13  1  0.50000000  0.25134451  0.58352441  1.0
  B  B14  1  0.50000000  0.24835485  0.08050306  1.0
  B  B15  1  0.50000000  0.75164515  0.91949694  1.0
  B  B16  1  0.50000000  0.79193879  0.26312719  1.0
  B  B17  1  0.50000000  0.20806121  0.73687281  1.0
  B  B18  1  0.50000000  0.28973865  0.23348817  1.0
  B  B19  1  0.50000000  0.71026135  0.76651183  1.0
  B  B20  1  0.50000000  0.63153157  0.18399024  1.0
  B  B21  1  0.50000000  0.36846843  0.81600976  1.0
  B  B22  1  0.50000000  0.12994628  0.31324416  1.0
  B  B23  1  0.50000000  0.87005372  0.68675584  1.0
  B  B24  1  0.50000000  0.98250611  0.21087441  1.0
  B  B25  1  0.50000000  0.01749389  0.78912559  1.0
  B  B26  1  0.50000000  0.48423704  0.28698166  1.0
  B  B27  1  0.50000000  0.51576296  0.71301834  1.0
  B  B28  1  0.50000000  0.60318547  0.02822701  1.0
  B  B29  1  0.50000000  0.39681453  0.97177299  1.0
  B  B30  1  0.50000000  0.09835668  0.47282920  1.0
  B  B31  1  0.50000000  0.90164332  0.52717080  1.0
  Ru  Ru32  1  0.00000000  0.64106700  0.31668198  1.0
  Ru  Ru33  1  0.00000000  0.35893300  0.68331802  1.0
  Ru  Ru34  1  0.00000000  0.13644878  0.17706774  1.0
  Ru  Ru35  1  0.00000000  0.86355122  0.82293226  1.0

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