BaCd11

传统材料 TRA

MP-ID: mp-31216 · Space group: I4_1/amd (#141)

Materials Project API

Basic Information

Formula

BaCd11

MP-ID

mp-31216

Elements

Sites

Density

8.0459

g/cm³

Volume

567.08

Å³

Cell a

7.7756

Cell b

9.3858

Cell c

9.3858

α Angle

80.14

β Angle

65.49

γ Angle

65.49

Space Group

I4_1/amd

Point Group

4/mmm

Crystal System

Tetragonal

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
13.54	6.5397	5.1	(1,1,1)
13.54	6.5389	10.0	(1,1,0)
13.55	6.5338	5.0	(1,0,0)
14.66	6.0421	12.7	(0,1,-1)
14.68	6.0352	12.8	(0,1,1)
24.89	3.5766	2.5	(1,2,-1)
24.91	3.5749	1.2	(1,2,2)
24.93	3.5720	1.3	(1,-1,-1)
25.16	3.5393	5.0	(2,2,1)
25.18	3.5374	4.9	(2,1,0)
29.01	3.0775	22.2	(1,3,0)
29.02	3.0767	22.3	(1,3,1)
29.03	3.0763	22.2	(1,1,-2)
29.04	3.0749	22.2	(1,0,-2)
29.57	3.0211	7.9	(0,2,-2)
29.60	3.0176	7.8	(0,2,2)
32.65	2.7426	1.4	(1,3,-1)
32.66	2.7421	1.4	(1,2,-2)
32.67	2.7408	1.4	(1,3,2)
32.69	2.7391	1.4	(1,-1,-2)
32.86	2.7256	64.0	(2,3,0)
32.87	2.7252	64.1	(2,3,2)
32.87	2.7247	63.9	(2,2,-1)
32.90	2.7226	63.8	(2,0,-1)

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Energy Properties

Formation Energy/atom

-0.12608

eV/atom

Energy/atom

-1.16601

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.8272

eV/atom

Volume/atom

23.63

Å³

c/a Ratio

1.2071

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

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

Cd · 0.917

Element Family

N/A

Solute Fraction

0.083

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.603

Family

Binary Alloy

Matrix Element

Cd · 0.917

Related Tasks

Related computation task IDs (5)

aaadomaf aaadwfmq aaaelecy aaaesoap aaafblcj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-31216

Reference Citation

The crystal structure and related material properties of BaCd11 were obtained from the Materials Project database (MP-ID: mp-31216, 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_BaCd11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.77557410
_cell_length_b   9.38575328
_cell_length_c   9.38575268
_cell_angle_alpha   80.14433431
_cell_angle_beta   65.48962381
_cell_angle_gamma   65.48962547
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCd11
_chemical_formula_sum   'Ba2 Cd22'
_cell_volume   567.08027835
_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
  Ba  Ba0  1  0.62490276  0.75018731  0.25018731  1.0
  Ba  Ba1  1  0.37509724  0.24981269  0.74981269  1.0
  Cd  Cd2  1  0.86750532  0.33437976  0.07665942  1.0
  Cd  Cd3  1  0.27843029  0.16561403  0.42353276  1.0
  Cd  Cd4  1  0.12494939  0.74993186  0.24993186  1.0
  Cd  Cd5  1  0.87505061  0.25006814  0.75006814  1.0
  Cd  Cd6  1  -0.00000000  -0.00000000  0.00000000  1.0
  Cd  Cd7  1  0.50000000  0.50000000  0.00000000  1.0
  Cd  Cd8  1  -0.00000000  -0.00000000  0.50000000  1.0
  Cd  Cd9  1  -0.00000000  0.50000000  0.50000000  1.0
  Cd  Cd10  1  0.27843029  0.92353276  0.66561403  1.0
  Cd  Cd11  1  0.44397284  0.83441773  0.92330030  1.0
  Cd  Cd12  1  0.20186713  0.66574733  0.57677628  1.0
  Cd  Cd13  1  0.86750532  0.57665942  0.83437976  1.0
  Cd  Cd14  1  0.79813287  0.92322372  0.83425267  1.0
  Cd  Cd15  1  0.55602716  0.57669970  0.66558227  1.0
  Cd  Cd16  1  0.72156971  0.83438597  0.57646724  1.0
  Cd  Cd17  1  0.13249468  0.66562024  0.92334058  1.0
  Cd  Cd18  1  0.72156971  0.07646724  0.33438597  1.0
  Cd  Cd19  1  0.55602716  0.16558227  0.07669970  1.0
  Cd  Cd20  1  0.79813287  0.33425267  0.42322372  1.0
  Cd  Cd21  1  0.13249468  0.42334058  0.16562024  1.0
  Cd  Cd22  1  0.20186713  0.07677628  0.16574733  1.0
  Cd  Cd23  1  0.44397284  0.42330030  0.33441773  1.0

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